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

Systemtic Name: 2-[6-[(2-methylphenyl)amino]-3-[(2-methyl-4-sulfo-phenyl)amino]-4aH-xanthen-9-yl]benzoic acid Openeye Name: 2-[6-(2-methylanilino)-3-(2-methyl-4-sulfo-anilino)-4aH-xanthen-9-yl]benzoic acid CAS Name: 2-[6-(2-methylanilino)-3-(2-methyl-4-sulfoanilino)-4aH-xanthen-9-yl]benzoic acid IUPAC Name: 2-[6-(2-methylanilino)-3-(2-methyl-4-sulfoanilino)-4aH-xanthen-9-yl]benzoic acid Traditional Name: 2-[3-(2-methyl-4-sulfo-anilino)-6-(o-toluidino)-4aH-xanthen-9-yl]benzoic acid Formula: C34H28N2O6S MolecularWeight: 592.66092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=CC4O3)NC5=C(C=C(C=C5)S(=O)(=O)O)C)C6=CC=CC=C6C(=O)O

Isomeric SMILES

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=CC4O3)NC5=C(C=C(C=C5)S(=O)(=O)O)C)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C34H28N2O6S/c1-20-7-3-6-10-29(20)35-22-11-14-27-31(18-22)42-32-19-23(36-30-16-13-24(17-21(30)2)43(39,40)41)12-15-28(32)33(27)25-8-4-5-9-26(25)34(37)38/h3-19,32,35-36H,1-2H3,(H,37,38)(H,39,40,41)