(2'E)-2'-[(2E,4Z,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methyl-hepta-2,4,6-trienylidene]-3',3'-dimethyl-2-sulfo-spiro[aziridin-1-ium-1,1'-indol-1-ium]-5'-carboxylic acid

Systemtic Name: (2'E)-2'-[(2E,4Z,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methyl-hepta-2,4,6-trienylidene]-3',3'-dimethyl-2-sulfo-spiro[aziridin-1-ium-1,1'-indol-1-ium]-5'-carboxylic acid Openeye Name: (2'E)-2'-[(2E,4Z,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methyl-hepta-2,4,6-trienylidene]-3',3'-dimethyl-2-sulfo-spiro[aziridin-1-ium-1,1'-indol-1-ium]-5'-carboxylic acid CAS Name: (2'E)-2'-[(2E,4Z,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfoethyl)-2-indol-1-iumyl]-4-methylhepta-2,4,6-trienylidene]-3',3'-dimethyl-2-sulfo-5'-spiro[aziridin-1-ium-1,1'-indol-1-ium]carboxylic acid IUPAC Name: (2'E)-2'-[(2E,4Z,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3',3'-dimethyl-2-sulfospiro[aziridin-1-ium-1,1'-indol-1-ium]-5'-carboxylic acid Traditional Name: (2'E)-2'-[(2E,4Z,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methyl-hepta-2,4,6-trienylidene]-3',3'-dimethyl-2-sulfo-spiro[aziridin-1-ium-1,1'-indol-1-ium]-5'-carboxylic acid Formula: C34H38N2O10S2+2 MolecularWeight: 698.80292

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC=CC1=[N+](C2=C(C1(C)C)C=C(C=C2)C(=O)O)CCS(=O)(=O)O)C=CC=C3C(C4=C([N+]35CC5S(=O)(=O)O)C=CC(=C4)C(=O)O)(C)C

Isomeric SMILES

C/C(=C/C=C/C1=[N+](C2=C(C1(C)C)C=C(C=C2)C(=O)O)CCS(=O)(=O)O)/C=C/C=C/3\C(C4=C([N+]35CC5S(=O)(=O)O)C=CC(=C4)C(=O)O)(C)C

InChI

InChI=1S/C34H36N2O10S2/c1-21(8-6-10-28-33(2,3)24-18-22(31(37)38)12-14-26(24)35(28)16-17-47(41,42)43)9-7-11-29-34(4,5)25-19-23(32(39)40)13-15-27(25)36(29)20-30(36)48(44,45)46/h6-15,18-19,30H,16-17,20H2,1-5H3,(H2-2,37,38,39,40,41,42,43,44,45,46)/p+2/b9-7+,10-6+,21-8-,29-11+