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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C2C=C(C=C(C2=C1NC(=O)C3=CC(=CC(=C3)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)N)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)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)N)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

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