2-[3-[(3-methylphenyl)amino]-6-(2-methyl-4-sulfo-phenyl)imino-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[3-[(3-methylphenyl)amino]-6-(2-methyl-4-sulfo-phenyl)imino-xanthen-9-yl]benzoic acid Openeye Name: 2-[3-(3-methylanilino)-6-(2-methyl-4-sulfo-phenyl)imino-xanthen-9-yl]benzoic acid CAS Name: 2-[3-(3-methylanilino)-6-(2-methyl-4-sulfophenyl)imino-9-xanthenyl]benzoic acid IUPAC Name: 2-[3-(3-methylanilino)-6-(2-methyl-4-sulfophenyl)iminoxanthen-9-yl]benzoic acid Traditional Name: 2-[3-(2-methyl-4-sulfo-phenyl)imino-6-(m-toluidino)xanthen-9-yl]benzoic acid Formula: C34H26N2O6S MolecularWeight: 590.64504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC2=CC3=C(C=C2)C(=C4C=CC(=NC5=C(C=C(C=C5)S(=O)(=O)O)C)C=C4O3)C6=CC=CC=C6C(=O)O

Isomeric SMILES

CC1=CC(=CC=C1)NC2=CC3=C(C=C2)C(=C4C=CC(=NC5=C(C=C(C=C5)S(=O)(=O)O)C)C=C4O3)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C34H26N2O6S/c1-20-6-5-7-22(16-20)35-23-10-13-28-31(18-23)42-32-19-24(36-30-15-12-25(17-21(30)2)43(39,40)41)11-14-29(32)33(28)26-8-3-4-9-27(26)34(37)38/h3-19,35H,1-2H3,(H,37,38)(H,39,40,41)