4-ethyl-1,2-dimethyl-3,5-diphenyl-pyrazol-1-ium; hydrogen sulfate; methyl sulfate

Systemtic Name: 4-ethyl-1,2-dimethyl-3,5-diphenyl-pyrazol-1-ium; hydrogen sulfate; methyl sulfate Openeye Name: 4-ethyl-1,2-dimethyl-3,5-diphenyl-pyrazol-1-ium; hydrogen sulfate; methyl sulfate CAS Name: 4-ethyl-1,2-dimethyl-3,5-diphenylpyrazol-1-ium; hydrogen sulfate; methyl sulfate IUPAC Name: 4-ethyl-1,2-dimethyl-3,5-diphenylpyrazol-1-ium; hydrogen sulfate; methyl sulfate Traditional Name: 4-ethyl-1,2-dimethyl-3,5-diphenyl-pyrazol-1-ium; methyl sulfate; bisulfate Formula: C39H46N4O8S2 MolecularWeight: 762.93454

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.CCC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.COS(=O)(=O)[O-].OS(=O)(=O)[O-]

Isomeric SMILES

CCC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.CCC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.COS(=O)(=O)[O-].OS(=O)(=O)[O-]

InChI

InChI=1S/2C19H21N2.CH4O4S.H2O4S/c2*1-4-17-18(15-11-7-5-8-12-15)20(2)21(3)19(17)16-13-9-6-10-14-16;1-5-6(2,3)4;1-5(2,3)4/h2*5-14H,4H2,1-3H3;1H3,(H,2,3,4);(H2,1,2,3,4)/q2*+1;;/p-2