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

Systemtic Name: 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate Openeye Name: 4-hexadecoxy-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate CAS Name: 4-hexadecoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium; methyl sulfate IUPAC Name: 4-hexadecoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium; methyl sulfate Traditional Name: 4-cetyloxy-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate Formula: C34H52N2O5S MolecularWeight: 600.85208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.COS(=O)(=O)[O-]

InChI

InChI=1S/C33H49N2O.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-36-33-31(29-24-19-17-20-25-29)34(2)35(3)32(33)30-26-21-18-22-27-30;1-5-6(2,3)4/h17-22,24-27H,4-16,23,28H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1