barium(2+); 5-oxidanylidene-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate

Systemtic Name: barium(2+); 5-oxidanylidene-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate Openeye Name: barium(2+); 5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate CAS Name: barium(2+); 5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate IUPAC Name: barium(2+); 5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate Traditional Name: barium(2+); 5-keto-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-2-pyrazoline-3-carboxylate Formula: C32H18Ba3N8O18S4 MolecularWeight: 1342.76912

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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-].[Ba+2].[Ba+2].[Ba+2]

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-].[Ba+2].[Ba+2].[Ba+2]

InChI

InChI=1S/2C16H12N4O9S2.3Ba/c2*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;;;/h2*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;3*+2/p-6