1-hexadecyl-2,3,5-trimethyl-pyrazol-2-ium; methyl sulfate

Systemtic Name: 1-hexadecyl-2,3,5-trimethyl-pyrazol-2-ium; methyl sulfate Openeye Name: 1-hexadecyl-2,3,5-trimethyl-pyrazol-2-ium; methyl sulfate CAS Name: 1-hexadecyl-2,3,5-trimethylpyrazol-2-ium; methyl sulfate IUPAC Name: 1-hexadecyl-2,3,5-trimethylpyrazol-2-ium; methyl sulfate Traditional Name: 1-cetyl-2,3,5-trimethyl-pyrazol-2-ium; methyl sulfate Formula: C23H46N2O4S MolecularWeight: 446.68734

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=CC(=[N+]1C)C)C.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=CC(=[N+]1C)C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C22H43N2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(3)20-21(2)23(24)4;1-5-6(2,3)4/h20H,5-19H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1