3-[2-[(1E,3E,5E)-5-(1-ethyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]propanoic acid

Systemtic Name: 3-[2-[(1E,3E,5E)-5-(1-ethyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]propanoic acid Openeye Name: 3-[2-[(1E,3E,5E)-5-(1-ethyl-5-sulfo-indolin-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]propanoic acid CAS Name: 3-[2-[(1E,3E,5E)-5-(1-ethyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)-5-indol-1-iumyl]propanoic acid IUPAC Name: 3-[2-[(1E,3E,5E)-5-(1-ethyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]propanoic acid Traditional Name: 3-[2-[(1E,3E,5E)-5-(1-ethyl-5-sulfo-indolin-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]propionic acid Formula: C32H39N2O8S2+ MolecularWeight: 643.79066

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC=CC=CC2=[N+](C3=C(C2(C)C)C=C(C=C3)CCC(=O)O)CCCCS(=O)(=O)O)CC4=C1C=CC(=C4)S(=O)(=O)O

Isomeric SMILES

CCN1/C(=C/C=C/C=C/C2=[N+](C3=C(C2(C)C)C=C(C=C3)CCC(=O)O)CCCCS(=O)(=O)O)/CC4=C1C=CC(=C4)S(=O)(=O)O

InChI

InChI=1S/C32H38N2O8S2/c1-4-33-25(21-24-22-26(44(40,41)42)14-16-28(24)33)10-6-5-7-11-30-32(2,3)27-20-23(13-17-31(35)36)12-15-29(27)34(30)18-8-9-19-43(37,38)39/h5-7,10-12,14-16,20,22H,4,8-9,13,17-19,21H2,1-3H3,(H2-,35,36,37,38,39,40,41,42)/p+1