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

Systemtic Name: 3-[(4-nitro-2-sulfo-phenyl)carbonylamino]-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Openeye Name: 3-[(4-nitro-2-sulfo-benzoyl)amino]-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid CAS Name: 3-[[(4-nitro-2-sulfophenyl)-oxomethyl]amino]-5-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]benzoic acid IUPAC Name: 3-[(4-nitro-2-sulfobenzoyl)amino]-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Traditional Name: 3-[(4-nitro-2-sulfo-benzoyl)amino]-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid Formula: C25H17N3O18S4 MolecularWeight: 775.67178

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H17N3O18S4/c29-23(27-18-3-4-19(48(38,39)40)17-9-15(47(35,36)37)10-21(22(17)18)50(44,45)46)11-5-12(25(31)32)7-13(6-11)26-24(30)16-2-1-14(28(33)34)8-20(16)49(41,42)43/h1-10H,(H,26,30)(H,27,29)(H,31,32)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)