2-[6-(2-methylphenyl)imino-4-[(2-methyl-4-sulfo-phenyl)amino]xanthen-1-yl]benzoic acid

Systemtic Name: 2-[6-(2-methylphenyl)imino-4-[(2-methyl-4-sulfo-phenyl)amino]xanthen-1-yl]benzoic acid Openeye Name: 2-[4-(2-methyl-4-sulfo-anilino)-6-(o-tolylimino)xanthen-1-yl]benzoic acid CAS Name: 2-[6-(2-methylphenyl)imino-4-(2-methyl-4-sulfoanilino)-1-xanthenyl]benzoic acid IUPAC Name: 2-[6-(2-methylphenyl)imino-4-(2-methyl-4-sulfoanilino)xanthen-1-yl]benzoic acid Traditional Name: 2-[4-(2-methyl-4-sulfo-anilino)-6-(o-tolylimino)xanthen-1-yl]benzoic acid Formula: C34H26N2O6S MolecularWeight: 590.64504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N=C2C=CC3=CC4=C(C=CC(=C4OC3=C2)NC5=C(C=C(C=C5)S(=O)(=O)O)C)C6=CC=CC=C6C(=O)O

Isomeric SMILES

CC1=CC=CC=C1N=C2C=CC3=CC4=C(C=CC(=C4OC3=C2)NC5=C(C=C(C=C5)S(=O)(=O)O)C)C6=CC=CC=C6C(=O)O

InChI

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