2-[[(3E)-3-[[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxidanyl-phenyl]-(2-sulfophenyl)methylidene]-5-methyl-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[[(3E)-3-[[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxidanyl-phenyl]-(2-sulfophenyl)methylidene]-5-methyl-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[[(3E)-3-[[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-(2-sulfophenyl)methylene]-5-methyl-6-oxo-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetic acid CAS Name: 2-[[(3E)-3-[[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-(2-sulfophenyl)methylidene]-5-methyl-6-oxo-1-cyclohexa-1,4-dienyl]methyl-(carboxymethyl)amino]acetic acid IUPAC Name: 2-[[(3E)-3-[[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-(2-sulfophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetic acid Traditional Name: 2-[[(3E)-3-[[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-(2-sulfophenyl)methylene]-6-keto-5-methyl-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetic acid Formula: C31H32N2O13S MolecularWeight: 672.65638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C2=CC=CC=C2S(=O)(=O)O)C3=CC(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)C)C=C(C1=O)CN(CC(=O)O)CC(=O)O

Isomeric SMILES

CC1=C/C(=C(\C2=CC=CC=C2S(=O)(=O)O)/C3=CC(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)C)/C=C(C1=O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C31H32N2O13S/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46)/b29-20+