barium(2+); 4-(3-methyl-5-oxidanylidene-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate

Systemtic Name: barium(2+); 4-(3-methyl-5-oxidanylidene-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate Openeye Name: barium(2+); 4-(3-methyl-5-oxo-4-phenylazo-4H-pyrazol-1-yl)benzenesulfonate CAS Name: barium(2+); 4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate IUPAC Name: barium(2+); 4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate Traditional Name: barium(2+); 4-(5-keto-3-methyl-4-phenylazo-2-pyrazolin-1-yl)besylate Formula: C32H26BaN8O8S2 MolecularWeight: 852.05464

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)[O-].CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)[O-].[Ba+2]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)[O-].CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)[O-].[Ba+2]

InChI

InChI=1S/2C16H14N4O4S.Ba/c2*1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24;/h2*2-10,15H,1H3,(H,22,23,24);/q;;+2/p-2