4-[(2Z)-3-methyl-2-[(2Z)-2-(2-oxidanyl-4-oxidanylidene-cyclobut-2-en-1-ylidene)-2-(1,1,2,5-tetramethylbenzo[e]indol-3-ium-3-yl)ethylidene]-1-(4-sulfobutyl)indol-3-yl]butanoic acid

Systemtic Name: 4-[(2Z)-3-methyl-2-[(2Z)-2-(2-oxidanyl-4-oxidanylidene-cyclobut-2-en-1-ylidene)-2-(1,1,2,5-tetramethylbenzo[e]indol-3-ium-3-yl)ethylidene]-1-(4-sulfobutyl)indol-3-yl]butanoic acid Openeye Name: 4-[(2Z)-2-[(2Z)-2-(2-hydroxy-4-oxo-cyclobut-2-en-1-ylidene)-2-(1,1,2,5-tetramethylbenzo[e]indol-3-ium-3-yl)ethylidene]-3-methyl-1-(4-sulfobutyl)indolin-3-yl]butanoic acid CAS Name: 4-[(2Z)-2-[(2Z)-2-(2-hydroxy-4-oxo-1-cyclobut-2-enylidene)-2-(1,1,2,5-tetramethyl-3-benzo[e]indol-3-iumyl)ethylidene]-3-methyl-1-(4-sulfobutyl)-3-indolyl]butanoic acid IUPAC Name: 4-[(2Z)-2-[(2Z)-2-(2-hydroxy-4-oxocyclobut-2-en-1-ylidene)-2-(1,1,2,5-tetramethylbenzo[e]indol-3-ium-3-yl)ethylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid Traditional Name: 4-[(2Z)-2-[(2Z)-2-(2-hydroxy-4-keto-cyclobut-2-en-1-ylidene)-2-(1,1,2,5-tetramethylbenz[e]indol-3-ium-3-yl)ethylidene]-3-methyl-1-(4-sulfobutyl)indolin-3-yl]butyric acid Formula: C39H43N2O7S+ MolecularWeight: 683.83292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C3=CC=CC=C13)C(C(=[N+]2C(=C4C(=CC4=O)O)C=C5C(C6=CC=CC=C6N5CCCCS(=O)(=O)O)(C)CCCC(=O)O)C)(C)C

Isomeric SMILES

CC1=CC2=C(C3=CC=CC=C13)C(C(=[N+]2/C(=C\4/C(=CC4=O)O)/C=C\5/C(C6=CC=CC=C6N5CCCCS(=O)(=O)O)(C)CCCC(=O)O)C)(C)C

InChI

InChI=1S/C39H42N2O7S/c1-24-21-31-37(27-14-7-6-13-26(24)27)38(3,4)25(2)41(31)30(36-32(42)23-33(36)43)22-34-39(5,18-12-17-35(44)45)28-15-8-9-16-29(28)40(34)19-10-11-20-49(46,47)48/h6-9,13-16,21-23H,10-12,17-20H2,1-5H3,(H2-,42,43,44,45,46,47,48)/p+1/b34-22-