CAS No.: 75621-03-3 — Chaps (-)

1. Primary Information

English name:	Chaps
CAS No.:	75621-03-3
Molecular formula:	C₃₂H₅₈N₂O₇S
Molecular weight:	614.9 g/mol
SMILES:	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Structural class:
Other identifiers:	1-Propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-,hydroxide, inner salt 3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate 3-(3-cholamidopropyl)dimethylammoniumpropane sulfonate CHAPS cholic acid sulfobetaine1-Propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-, hydroxide, inner salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100ml	10%	208	-20℃	in stock	-
Kehua Intelligence	1g	超纯，99%	40	RT	in stock	-
Kehua Intelligence	5g	超纯，99%	128	RT	in stock	-
Kehua Intelligence	25g	超纯，99%	440	RT	in stock	-
Kehua Intelligence	100g	超纯，99%	1600	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 100103 0 1 0 0 0 0 0999 V2000 -1.1864 -3.8606 1.4696 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 1.2130 -2.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 2.4406 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -0.2304 -2.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 2.5548 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -4.7004 2.1523 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0748 -4.5258 1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -2.5078 2.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 2.2535 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 -1.9288 -1.1325 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6140 1.3678 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9590 1.9475 0.5512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9507 0.8655 1.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2388 -0.0968 -0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2525 -1.2388 0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1300 2.6991 -0.2309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8800 0.4648 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9274 -0.6238 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -0.5937 0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5409 3.0206 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 1.4676 1.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2321 3.5900 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.4015 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -2.1638 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 0.5375 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 2.5995 -0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4297 0.0511 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -2.1722 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 -1.4833 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 -0.9137 -1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3575 3.9435 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 2.0882 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 3.8447 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 2.8225 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 1.2557 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -0.0570 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -0.6865 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.6190 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -1.6208 -2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 -2.9180 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -2.8958 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 -3.5921 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.4825 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.2932 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 0.5144 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 3.1857 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.0644 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.1332 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -1.3703 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -1.3994 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 2.5940 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 3.8018 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 1.9991 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 4.6351 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 3.5554 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -0.1609 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 0.8859 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -3.0189 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -2.6027 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 1.1420 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -0.2721 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 0.0621 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 1.8811 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 0.4057 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.9428 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -1.6377 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -2.7337 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.9123 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -0.6954 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -2.2050 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 -1.7305 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 0.5897 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 4.3366 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 4.6915 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 2.8190 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 2.0005 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 1.0872 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 2.7549 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 3.6429 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 4.8149 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2476 0.1261 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 2.5733 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 1.0804 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4326 1.6760 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 0.1724 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 -0.7134 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -0.0223 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 -0.9179 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.9455 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -3.5445 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 -1.3654 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 -2.5224 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 -0.8028 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 -3.9069 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2619 -2.6067 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 -2.9422 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -3.5060 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -1.9608 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -4.5674 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -2.9869 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 42 1 0 0 0 0 2 17 1 0 0 0 0 2 72 1 0 0 0 0 3 21 1 0 0 0 0 3 75 1 0 0 0 0 4 30 1 0 0 0 0 4 81 1 0 0 0 0 5 34 2 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 82 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M CHG 2 6 -1 10 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate

4.2 InChI

InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

4.3 InChIKey

UMCMPZBLKLEWAF-BCTGSCMUSA-N

4.4 Canonical SMILES

CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

4.5 Isomeric SMILES

C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)