dimethyl-octadecyl-phenethyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: dimethyl-octadecyl-phenethyl-azanium; 4-methylbenzenesulfonate Openeye Name: dimethyl-octadecyl-phenethyl-ammonium; 4-methylbenzenesulfonate CAS Name: dimethyl-octadecyl-phenethylammonium; 4-methylbenzenesulfonate IUPAC Name: dimethyl-octadecyl-phenethylazanium; 4-methylbenzenesulfonate Traditional Name: dimethyl-phenethyl-stearyl-ammonium tosylate Formula: C35H59NO3S MolecularWeight: 573.91286

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;1-6-2-4-7(5-3-6)11(8,9)10/h19-21,23-24H,4-18,22,25-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1