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

Systemtic Name: 3-[(3-carboxy-5-nitro-phenyl)carbonylamino]-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Openeye Name: 3-[(3-carboxy-5-nitro-benzoyl)amino]-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid CAS Name: 3-[[(3-carboxy-5-nitrophenyl)-oxomethyl]amino]-5-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]benzoic acid IUPAC Name: 3-[(3-carboxy-5-nitrobenzoyl)amino]-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Traditional Name: 3-[(3-carboxy-5-nitro-benzoyl)amino]-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid Formula: C26H17N3O17S3 MolecularWeight: 739.61808

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C2C=C(C=C(C2=C1NC(=O)C3=CC(=CC(=C3)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])C(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=C2C=C(C=C(C2=C1NC(=O)C3=CC(=CC(=C3)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])C(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H17N3O17S3/c30-23(12-4-14(26(34)35)8-16(7-12)29(36)37)27-15-5-11(3-13(6-15)25(32)33)24(31)28-19-1-2-20(48(41,42)43)18-9-17(47(38,39)40)10-21(22(18)19)49(44,45)46/h1-10H,(H,27,30)(H,28,31)(H,32,33)(H,34,35)(H,38,39,40)(H,41,42,43)(H,44,45,46)