3-[(3-azanyl-4-methyl-phenyl)carbonylamino]-5-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid

Systemtic Name: 3-[(3-azanyl-4-methyl-phenyl)carbonylamino]-5-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Openeye Name: 3-[(3-amino-4-methyl-benzoyl)amino]-5-[(3,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid CAS Name: 3-[[(3-amino-4-methylphenyl)-oxomethyl]amino]-5-[oxo-[(3,6,8-trisulfo-1-naphthalenyl)amino]methyl]benzoic acid IUPAC Name: 3-[(3-amino-4-methylbenzoyl)amino]-5-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Traditional Name: 3-[(3-amino-4-methyl-benzoyl)amino]-5-[(3,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid Formula: C26H21N3O13S3 MolecularWeight: 679.65224

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C26H21N3O13S3/c1-12-2-3-13(9-20(12)27)24(30)28-17-5-15(4-16(6-17)26(32)33)25(31)29-21-10-18(43(34,35)36)7-14-8-19(44(37,38)39)11-22(23(14)21)45(40,41)42/h2-11H,27H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)