calcium [(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate

Systemtic Name: calcium [(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate Openeye Name: calcium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate CAS Name: calcium [(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-methylamino]methanesulfonate IUPAC Name: calcium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate Traditional Name: calcium [(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-methyl-amino]methanesulfonate Formula: C26H32CaN6O8S2 MolecularWeight: 660.77568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C13H17N3O4S.Ca/c2*1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h2*4-8H,9H2,1-3H3,(H,18,19,20);/q;;+2/p-2