sodium 2-[3-[(2-methylphenyl)amino]-6-(2-methyl-4-sulfo-phenyl)azaniumylidene-xanthen-9-yl]benzoate

Systemtic Name: sodium 2-[3-[(2-methylphenyl)amino]-6-(2-methyl-4-sulfo-phenyl)azaniumylidene-xanthen-9-yl]benzoate Openeye Name: sodium 2-[3-(2-methylanilino)-6-(2-methyl-4-sulfo-phenyl)iminio-xanthen-9-yl]benzoate CAS Name: sodium 2-[3-(2-methylanilino)-6-(2-methyl-4-sulfophenyl)iminio-9-xanthenyl]benzoate IUPAC Name: sodium 2-[3-(2-methylanilino)-6-(2-methyl-4-sulfophenyl)azaniumylidenexanthen-9-yl]benzoate Traditional Name: sodium 2-[3-(2-methyl-4-sulfo-phenyl)iminio-6-(o-toluidino)xanthen-9-yl]benzoate Formula: C34H26N2NaO6S+ MolecularWeight: 613.63481

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=[NH+]C5=C(C=C(C=C5)S(=O)(=O)O)C)C=C4O3)C6=CC=CC=C6C(=O)[O-].[Na+]

Isomeric SMILES

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=[NH+]C5=C(C=C(C=C5)S(=O)(=O)O)C)C=C4O3)C6=CC=CC=C6C(=O)[O-].[Na+]

InChI

InChI=1S/C34H26N2O6S.Na/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;/h3-19,35H,1-2H3,(H,37,38)(H,39,40,41);/q;+1