3-chloranyl-1,2-dimethyl-5-phenyl-pyrazol-1-ium; methyl sulfate; sulfate

Systemtic Name: 3-chloranyl-1,2-dimethyl-5-phenyl-pyrazol-1-ium; methyl sulfate; sulfate Openeye Name: 3-chloro-1,2-dimethyl-5-phenyl-pyrazol-1-ium; methyl sulfate; sulfate CAS Name: 3-chloro-1,2-dimethyl-5-phenylpyrazol-1-ium; methyl sulfate; sulfate IUPAC Name: 3-chloro-1,2-dimethyl-5-phenylpyrazol-1-ium; methyl sulfate; sulfate Traditional Name: 3-chloro-1,2-dimethyl-5-phenyl-pyrazol-1-ium; methyl sulfate; sulfate Formula: C34H39Cl3N6O8S2 MolecularWeight: 830.19786

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC(=[N+]1C)C2=CC=CC=C2)Cl.CN1C(=CC(=[N+]1C)C2=CC=CC=C2)Cl.CN1C(=CC(=[N+]1C)C2=CC=CC=C2)Cl.COS(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

Isomeric SMILES

CN1C(=CC(=[N+]1C)C2=CC=CC=C2)Cl.CN1C(=CC(=[N+]1C)C2=CC=CC=C2)Cl.CN1C(=CC(=[N+]1C)C2=CC=CC=C2)Cl.COS(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

InChI

InChI=1S/3C11H12ClN2.CH4O4S.H2O4S/c3*1-13-10(8-11(12)14(13)2)9-6-4-3-5-7-9;1-5-6(2,3)4;1-5(2,3)4/h3*3-8H,1-2H3;1H3,(H,2,3,4);(H2,1,2,3,4)/q3*+1;;/p-3