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

Systemtic Name: 2-[3-methylimino-6-[(2-methyl-4-sulfo-phenyl)amino]xanthen-9-yl]benzoic acid Openeye Name: 2-[3-methylimino-6-(2-methyl-4-sulfo-anilino)xanthen-9-yl]benzoic acid CAS Name: 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)-9-xanthenyl]benzoic acid IUPAC Name: 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid Traditional Name: 2-[3-methylimino-6-(2-methyl-4-sulfo-anilino)xanthen-9-yl]benzoic acid Formula: C28H22N2O6S MolecularWeight: 514.54908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C2)C(=C4C=CC(=NC)C=C4O3)C5=CC=CC=C5C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C2)C(=C4C=CC(=NC)C=C4O3)C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C28H22N2O6S/c1-16-13-19(37(33,34)35)9-12-24(16)30-18-8-11-23-26(15-18)36-25-14-17(29-2)7-10-22(25)27(23)20-5-3-4-6-21(20)28(31)32/h3-15,30H,1-2H3,(H,31,32)(H,33,34,35)