6-[(2Z)-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethyl-5-nitro-1,2-dihydroindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-indol-1-yl]hexanoic acid

Systemtic Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethyl-5-nitro-1,2-dihydroindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-indol-1-yl]hexanoic acid Openeye Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethyl-5-nitro-indolin-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-indolin-1-yl]hexanoic acid CAS Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethyl-5-nitro-1,2-dihydroindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-1-indolyl]hexanoic acid IUPAC Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethyl-5-nitro-1,2-dihydroindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid Traditional Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethyl-5-nitro-indolin-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-indolin-1-yl]hexanoic acid Formula: C37H48N3O7S+ MolecularWeight: 678.85792

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[NH+]1C(C(C2=C1C=CC(=C2)[N+](=O)[O-])(C)C)C=CC=CC=CC=C3C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C

Isomeric SMILES

CCCC[NH+]1C(C(C2=C1C=CC(=C2)[N+](=O)[O-])(C)C)/C=C/C=C/C=C/C=C\3/C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C

InChI

InChI=1S/C37H47N3O7S/c1-6-7-23-38-31-21-19-27(40(43)44)25-29(31)36(2,3)33(38)16-12-9-8-10-13-17-34-37(4,5)30-26-28(48(45,46)47)20-22-32(30)39(34)24-15-11-14-18-35(41)42/h8-10,12-13,16-17,19-22,25-26,33H,6-7,11,14-15,18,23-24H2,1-5H3,(H,41,42)(H,45,46,47)/p+1/b9-8+,13-10+,16-12+,34-17-