3-azanyl-5-[[2-methyl-5-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoic acid

Systemtic Name: 3-azanyl-5-[[2-methyl-5-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoic acid Openeye Name: 3-amino-5-[[2-methyl-5-[(3,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]benzoic acid CAS Name: 3-amino-5-[[2-methyl-5-[oxo-[(3,6,8-trisulfo-1-naphthalenyl)amino]methyl]anilino]-oxomethyl]benzoic acid IUPAC Name: 3-amino-5-[[2-methyl-5-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoic acid Traditional Name: 3-amino-5-[[2-methyl-5-[(3,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]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=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)N)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)N)C(=O)O

InChI

InChI=1S/C26H21N3O13S3/c1-12-2-3-13(9-20(12)28-25(31)15-4-16(26(32)33)6-17(27)5-15)24(30)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,28,31)(H,29,30)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)