3-(dodecoxymethyl)pyridin-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-(dodecoxymethyl)pyridin-1-ium; 4-methylbenzenesulfonate Openeye Name: 3-(dodecoxymethyl)pyridin-1-ium; 4-methylbenzenesulfonate CAS Name: 3-(dodecoxymethyl)pyridin-1-ium; 4-methylbenzenesulfonate IUPAC Name: 3-(dodecoxymethyl)pyridin-1-ium; 4-methylbenzenesulfonate Traditional Name: 3-(lauryloxymethyl)pyridin-1-ium tosylate Formula: C25H39NO4S MolecularWeight: 449.64646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOCC1=C[NH+]=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCOCC1=C[NH+]=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H31NO.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20-17-18-13-12-14-19-16-18;1-6-2-4-7(5-3-6)11(8,9)10/h12-14,16H,2-11,15,17H2,1H3;2-5H,1H3,(H,8,9,10)