sodium 4-[[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]xanthen-3-ylidene]amino]-3-methyl-benzenesulfonate

Systemtic Name: sodium 4-[[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]xanthen-3-ylidene]amino]-3-methyl-benzenesulfonate Openeye Name: sodium 4-[[9-(2-carboxyphenyl)-6-(2-methylanilino)xanthen-3-ylidene]amino]-3-methyl-benzenesulfonate CAS Name: sodium 4-[[9-(2-carboxyphenyl)-6-(2-methylanilino)-3-xanthenylidene]amino]-3-methylbenzenesulfonate IUPAC Name: sodium 4-[[9-(2-carboxyphenyl)-6-(2-methylanilino)xanthen-3-ylidene]amino]-3-methylbenzenesulfonate Traditional Name: sodium 4-[[9-(2-carboxyphenyl)-6-(o-toluidino)xanthen-3-ylidene]amino]-3-methyl-besylate Formula: C34H25N2NaO6S MolecularWeight: 612.62687

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC2=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.[Na+]

Isomeric SMILES

CC1=CC=CC=C1NC2=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.[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/p-1