disodium 2-[3-nitro-4-[(4-phenylazanyl-3-sulfonato-phenyl)amino]phenyl]carbonylbenzoate

Systemtic Name: disodium 2-[3-nitro-4-[(4-phenylazanyl-3-sulfonato-phenyl)amino]phenyl]carbonylbenzoate Openeye Name: disodium 2-[4-(4-anilino-3-sulfonato-anilino)-3-nitro-benzoyl]benzoate CAS Name: disodium 2-[[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]-oxomethyl]benzoate IUPAC Name: disodium 2-[4-(4-anilino-3-sulfonatoanilino)-3-nitrobenzoyl]benzoate Traditional Name: disodium 2-[4-(4-anilino-3-sulfonato-anilino)-3-nitro-benzoyl]benzoate Formula: C26H17N3Na2O8S MolecularWeight: 577.47302

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4C(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4C(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C26H19N3O8S.2Na/c30-25(19-8-4-5-9-20(19)26(31)32)16-10-12-21(23(14-16)29(33)34)28-18-11-13-22(24(15-18)38(35,36)37)27-17-6-2-1-3-7-17;;/h1-15,27-28H,(H,31,32)(H,35,36,37);;/q;2*+1/p-2