calcium 5-acetamido-2-[[3-methyl-5-oxidanylidene-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

Systemtic Name: calcium 5-acetamido-2-[[3-methyl-5-oxidanylidene-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Openeye Name: calcium 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate CAS Name: calcium 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate IUPAC Name: calcium 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Traditional Name: calcium 5-acetamido-2-[[5-keto-3-methyl-1-(3-sulfonatophenyl)-2-pyrazolin-4-yl]azo]besylate Formula: C18H15CaN5O8S2 MolecularWeight: 533.5484

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N5O8S2.Ca/c1-10-17(18(25)23(22-10)13-4-3-5-14(9-13)32(26,27)28)21-20-15-7-6-12(19-11(2)24)8-16(15)33(29,30)31;/h3-9,17H,1-2H3,(H,19,24)(H,26,27,28)(H,29,30,31);/q;+2/p-2