diazanium disodium 5-oxidanylidene-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

Systemtic Name: diazanium disodium 5-oxidanylidene-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Openeye Name: diammonium disodium 5-oxo-4-(3-phosphonatophenyl)azo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate CAS Name: diammonium disodium 5-oxo-4-(3-phosphonatophenyl)azo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: diazanium disodium 5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Traditional Name: diammonium disodium 5-keto-4-(3-phosphonatophenyl)azo-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate Formula: C16H17N6Na2O9PS MolecularWeight: 546.359281

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)P(=O)([O-])[O-])N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC(=C1)P(=O)([O-])[O-])N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[Na+].[Na+]

InChI

InChI=1S/C16H13N4O9PS.2H3N.2Na/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29;;;;/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29);2*1H3;;/q;;;2*+1/p-2