3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitro-benzoic acid

Systemtic Name: 3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitro-benzoic acid Openeye Name: 3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]-5-nitro-benzoic acid CAS Name: 3-[[2-methyl-5-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]anilino]-oxomethyl]-5-nitrobenzoic acid IUPAC Name: 3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoic acid Traditional Name: 3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]-5-nitro-benzoic acid Formula: C26H19N3O15S3 MolecularWeight: 709.63516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C26H19N3O15S3/c1-12-2-3-13(9-20(12)28-25(31)14-6-15(26(32)33)8-16(7-14)29(34)35)24(30)27-19-4-5-21(46(39,40)41)18-10-17(45(36,37)38)11-22(23(18)19)47(42,43)44/h2-11H,1H3,(H,27,30)(H,28,31)(H,32,33)(H,36,37,38)(H,39,40,41)(H,42,43,44)