cyanomethyl-dihexyl-methyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: cyanomethyl-dihexyl-methyl-azanium; 4-methylbenzenesulfonate Openeye Name: cyanomethyl-dihexyl-methyl-ammonium; 4-methylbenzenesulfonate CAS Name: cyanomethyl-dihexyl-methylammonium; 4-methylbenzenesulfonate IUPAC Name: cyanomethyl-dihexyl-methylazanium; 4-methylbenzenesulfonate Traditional Name: cyanomethyl-dihexyl-methyl-ammonium tosylate Formula: C22H38N2O3S MolecularWeight: 410.61372

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+](C)(CCCCCC)CC#N.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCC[N+](C)(CCCCCC)CC#N.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C15H31N2.C7H8O3S/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,13-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1