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

Systemtic Name: 3-[(4-azanyl-2-sulfo-phenyl)carbonylamino]-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Openeye Name: 3-[(4-amino-2-sulfo-benzoyl)amino]-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid CAS Name: 3-[[(4-amino-2-sulfophenyl)-oxomethyl]amino]-5-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]benzoic acid IUPAC Name: 3-[(4-amino-2-sulfobenzoyl)amino]-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]benzoic acid Traditional Name: 3-[(4-amino-2-sulfo-benzoyl)amino]-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]benzoic acid Formula: C25H19N3O16S4 MolecularWeight: 745.68886

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N)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=C1N)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/C25H19N3O16S4/c26-13-1-2-16(20(8-13)47(39,40)41)24(30)27-14-6-11(5-12(7-14)25(31)32)23(29)28-18-3-4-19(46(36,37)38)17-9-15(45(33,34)35)10-21(22(17)18)48(42,43)44/h1-10H,26H2,(H,27,30)(H,28,29)(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)