3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
91 98 0 1 0 0 0 0 0999 V2000
-0.5657 -1.5899 -2.6556 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -5.4818 0.1478 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 2.2950 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -1.7197 -2.5776 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0944 -0.1984 -2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 -2.4763 -3.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -6.0820 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -6.2349 -1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 2.7987 1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0722 1.8996 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4699 -0.0386 0.6818 N 0 3 0 0 0 0 0 0 0 0 0 0
1.7693 4.8205 -0.3412 N 0 0 1 0 0 0 0 0 0 0 0 0
3.5873 -5.0066 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 -0.0761 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 3.5938 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 1.1796 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 3.5273 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -1.3788 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 2.3801 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 1.1112 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 2.2774 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 2.4915 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 4.8006 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2417 1.2479 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 6.0498 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 -0.1715 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 1.0820 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -1.2799 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 4.8551 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 2.3687 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 5.9837 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2282 -2.6466 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 2.3736 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 -2.4568 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 3.6892 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9537 -0.2103 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 -1.3908 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 1.1490 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -1.5132 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 -2.2075 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 -2.0390 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6594 -3.4277 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -3.2592 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -3.9536 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 -4.1147 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -2.8492 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -1.8440 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7641 -0.5417 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3463 0.4526 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 1.7620 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 3.2883 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 2.7890 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 4.6801 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 5.0050 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5725 1.4456 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1195 1.1021 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 6.9109 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 6.2033 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2741 -1.0835 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4657 -1.4531 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 5.7931 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 4.8232 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 2.1799 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9361 3.3129 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 6.9131 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 5.8741 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 -3.4781 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2910 -2.9150 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 1.5572 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 2.2039 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2181 -3.3659 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5722 -2.2927 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 3.7268 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 3.7609 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 -2.3561 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 0.2410 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 -1.5117 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -3.9847 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 -3.6504 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 -5.1625 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 -4.6453 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 -3.8799 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 -2.3658 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4072 -3.1148 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 -2.3072 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 -1.6133 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 -0.0990 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 -0.7583 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 0.6545 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 0.0435 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 3.6531 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 40 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 13 1 0 0 0 0
2 44 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
9 50 1 0 0 0 0
9 91 1 0 0 0 0
10 50 2 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 29 1 0 0 0 0
13 45 1 0 0 0 0
13 80 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 32 1 0 0 0 0
18 37 2 0 0 0 0
19 33 1 0 0 0 0
19 38 2 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
22 30 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 31 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 30 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 31 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 36 2 0 0 0 0
26 37 1 0 0 0 0
27 36 1 0 0 0 0
27 38 1 0 0 0 0
28 34 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 35 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 39 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 43 2 0 0 0 0
41 77 1 0 0 0 0
42 44 2 0 0 0 0
42 78 1 0 0 0 0
43 44 1 0 0 0 0
43 79 1 0 0 0 0
45 46 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
46 47 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
47 48 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
48 49 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
49 50 1 0 0 0 0
49 89 1 0 0 0 0
49 90 1 0 0 0 0
M CHG 2 4 -1 11 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-(5-carboxypentylsulfamoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
4.2 InChI
InChI=1S/C37H41N3O8S2/c41-32(42)12-2-1-3-15-38-49(43,44)25-13-14-26(31(22-25)50(45,46)47)33-29-20-23-8-4-16-39-18-6-10-27(34(23)39)36(29)48-37-28-11-7-19-40-17-5-9-24(35(28)40)21-30(33)37/h13-14,20-22,38H,1-12,15-19H2,(H-,41,42,45,46,47)
4.3 InChIKey
QOFZZTBWWJNFCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)NCCCCCC(=O)O)S(=O)(=O)[O-])CCC7
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)
