2-[[2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylamino]ethanoic acid

Systemtic Name: 2-[[2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylamino]ethanoic acid Openeye Name: 2-[[2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylamino]acetic acid CAS Name: 2-[[2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2-indolylidene]prop-1-enyl]-3,3-dimethyl-1-(4-sulfobutyl)-5-indol-1-iumyl]sulfonylamino]acetic acid IUPAC Name: 2-[[2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylamino]acetic acid Traditional Name: 2-[[2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylamino]acetic acid Formula: C33H44N3O13S4+ MolecularWeight: 818.97476

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)S(=O)(=O)NCC(=O)O)[N+](=C1C=CC=C3C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCS(=O)(=O)O)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)NCC(=O)O)[N+](=C1/C=C/C=C\3/C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCS(=O)(=O)O)C

InChI

InChI=1S/C33H43N3O13S4/c1-32(2)25-20-23(52(45,46)34-22-31(37)38)12-14-27(25)35(16-5-7-18-50(39,40)41)29(32)10-9-11-30-33(3,4)26-21-24(53(47,48)49)13-15-28(26)36(30)17-6-8-19-51(42,43)44/h9-15,20-21,34H,5-8,16-19,22H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,47,48,49)/p+1