[[(4S,5S)-1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazolidin-4-yl]-methyl-azaniumyl]methanesulfonate

Systemtic Name: [[(4S,5S)-1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazolidin-4-yl]-methyl-azaniumyl]methanesulfonate Openeye Name: [[(4S,5S)-1,5-dimethyl-3-oxo-2-phenyl-pyrazolidin-4-yl]-methyl-ammonio]methanesulfonate CAS Name: [[(4S,5S)-1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolidinyl]-methylammonio]methanesulfonate IUPAC Name: [[(4S,5S)-1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-yl]-methylazaniumyl]methanesulfonate Traditional Name: [[(4S,5S)-3-keto-1,5-dimethyl-2-phenyl-pyrazolidin-4-yl]-methyl-ammonio]methanesulfonate Formula: C13H19N3O4S MolecularWeight: 313.37266

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(=O)N(N1C)C2=CC=CC=C2)[NH+](C)CS(=O)(=O)[O-]

Isomeric SMILES

C[C@H]1[C@@H](C(=O)N(N1C)C2=CC=CC=C2)[NH+](C)CS(=O)(=O)[O-]

InChI

InChI=1S/C13H19N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,18,19,20)/t10-,12-/m0/s1