1-hexadecyl-2,3,5-trimethyl-pyrazol-2-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-hexadecyl-2,3,5-trimethyl-pyrazol-2-ium; 4-methylbenzenesulfonate Openeye Name: 1-hexadecyl-2,3,5-trimethyl-pyrazol-2-ium; 4-methylbenzenesulfonate CAS Name: 1-hexadecyl-2,3,5-trimethylpyrazol-2-ium; 4-methylbenzenesulfonate IUPAC Name: 1-hexadecyl-2,3,5-trimethylpyrazol-2-ium; 4-methylbenzenesulfonate Traditional Name: 1-cetyl-2,3,5-trimethyl-pyrazol-2-ium tosylate Formula: C29H50N2O3S MolecularWeight: 506.7839

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=CC(=[N+]1C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=CC(=[N+]1C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C22H43N2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h20H,5-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1