4-methylbenzenesulfonate; 1-octadec-1-en-2-ylpyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-octadec-1-en-2-ylpyridin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-(1-methyleneheptadecyl)pyridin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-octadec-1-en-2-ylpyridin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-octadec-1-en-2-ylpyridin-1-ium Traditional Name: 1-(1-cetylvinyl)pyridin-1-ium tosylate Formula: C30H47NO3S MolecularWeight: 501.76408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H40N.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)24-21-18-16-19-22-24;1-6-2-4-7(5-3-6)11(8,9)10/h16,18-19,21-22H,2-15,17,20H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1