barium(2+); 5-chloranyl-4-methyl-2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

Systemtic Name: barium(2+); 5-chloranyl-4-methyl-2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Openeye Name: barium(2+); 5-chloro-4-methyl-2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate CAS Name: barium(2+); 5-chloro-4-methyl-2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate IUPAC Name: barium(2+); 5-chloro-4-methyl-2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Traditional Name: barium(2+); 5-chloro-2-[[5-keto-3-methyl-1-(4-sulfonatophenyl)-2-pyrazolin-4-yl]azo]-4-methyl-besylate Formula: C17H13BaClN4O7S2 MolecularWeight: 622.21772

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C.[Ba+2]

Isomeric SMILES

CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C.[Ba+2]

InChI

InChI=1S/C17H15ClN4O7S2.Ba/c1-9-7-14(15(8-13(9)18)31(27,28)29)19-20-16-10(2)21-22(17(16)23)11-3-5-12(6-4-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2