CAS No.: 146368-13-0 — 2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate (磺酸基-Cy3羧酸)

1. Primary Information

English name:	2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CAS No.:	146368-13-0
Molecular formula:	C₃₁H₃₈N₂O₈S₂
Molecular weight:	630.8 g/mol
SMILES:	CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	95%	216	2-8℃	in stock	-
Kehua Intelligence	25mg	95%	880	2-8℃	in stock	-
Kehua Intelligence	100mg	95%	2800	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 81 84 0 0 0 0 0 0 0999 V2000 -7.8345 -1.5319 -1.6938 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4940 -0.5914 -1.0965 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8975 -2.0643 -0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4156 -0.3434 -2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4367 -2.6650 -2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 -1.9478 -1.5645 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7693 0.4572 -2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9920 -0.2727 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 8.0533 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 6.5214 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -0.0500 1.3358 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6430 -0.7403 -0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0705 -2.2862 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -1.3664 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -1.1609 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -1.5409 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -0.2290 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -1.1583 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -1.0044 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -3.4377 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -2.7772 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 1.2664 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.6487 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -1.3819 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 -2.8263 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -0.4138 2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -1.9644 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 2.1605 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -1.3643 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 0.7033 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -0.4237 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -0.9938 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -1.1723 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4232 -1.0397 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -0.2767 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 0.2834 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 3.5750 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -0.6188 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -0.2634 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -1.6627 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 4.4896 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 5.8902 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 6.8183 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 -4.1858 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -3.0815 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 -3.9457 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -1.9466 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -3.4721 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 -3.3038 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 1.6882 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 1.1223 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 -1.6461 3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -3.1169 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -2.9885 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 -3.5163 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -0.6358 3.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 0.6324 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 -0.4934 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 -2.9921 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7106 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 2.2396 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.6860 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 1.7292 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 0.1687 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 0.2984 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -1.2818 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -0.9735 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -0.0065 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 1.0033 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 3.5130 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 4.0208 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 0.0188 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.0521 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -2.4688 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -1.4261 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 4.0563 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 4.5513 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 6.3249 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 5.8339 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7609 -2.3809 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 8.6611 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 34 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 38 1 0 0 0 0 3 80 1 0 0 0 0 9 43 1 0 0 0 0 9 81 1 0 0 0 0 10 43 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 18 29 2 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 35 1 0 0 0 0 24 33 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 34 2 0 0 0 0 27 59 1 0 0 0 0 28 37 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 36 2 0 0 0 0 30 63 1 0 0 0 0 31 40 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 38 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 35 39 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 41 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 43 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M CHG 2 6 -1 11 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2Z)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

4.2 InChI

InChI=1S/C31H38N2O8S2/c1-6-32-25-16-14-21(42(36,37)38)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(39,40)41)15-17-26(24)33(28)18-9-7-8-13-29(34)35/h10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39,40,41)

4.3 InChIKey

YDNYBBRGPORVRT-UHFFFAOYSA-N

4.4 Canonical SMILES

CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C

4.5 Isomeric SMILES

CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)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)