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

Systemtic Name: calcium [(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methylamino]methanesulfonate Openeye Name: calcium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methylamino]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)methylamino]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)CNCS(=O)(=O)[O-].CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CNCS(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

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

InChI

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