2-hexadecyl-1,3,5-trimethyl-3H-pyrazole; methyl hydrogen sulfate

Systemtic Name: 2-hexadecyl-1,3,5-trimethyl-3H-pyrazole; methyl hydrogen sulfate Openeye Name: 2-hexadecyl-1,3,5-trimethyl-3H-pyrazole; methyl hydrogen sulfate CAS Name: 2-hexadecyl-1,3,5-trimethyl-3H-pyrazole; sulfuric acid methyl ester IUPAC Name: 2-hexadecyl-1,3,5-trimethyl-3H-pyrazole; methyl hydrogen sulfate Traditional Name: 1-cetyl-2,3,5-trimethyl-3-pyrazoline; sulfuric acid methyl ester Formula: C23H48N2O4S MolecularWeight: 448.70322

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(C=C(N1C)C)C.COS(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(C=C(N1C)C)C.COS(=O)(=O)O

InChI

InChI=1S/C22H44N2.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/h20,22H,5-19H2,1-4H3;1H3,(H,2,3,4)