trisodium 5-oxidanylidene-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium 5-oxidanylidene-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylate Openeye Name: trisodium 5-oxo-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-4H-pyrazole-3-carboxylate CAS Name: trisodium 5-oxo-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylate Traditional Name: trisodium 5-keto-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-2-pyrazoline-3-carboxylate Formula: C48H33N12Na3O27S6 MolecularWeight: 1471.19913

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)[O-])S(=O)(=O)O.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)[O-])S(=O)(=O)O.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)[O-])S(=O)(=O)O.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)[O-])S(=O)(=O)O.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C16H12N4O9S2.3Na/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+1/p-3