dimethyl-octadecyl-phenethyl-azanium; 4-propylbenzenesulfonate

Systemtic Name: dimethyl-octadecyl-phenethyl-azanium; 4-propylbenzenesulfonate Openeye Name: dimethyl-octadecyl-phenethyl-ammonium; 4-propylbenzenesulfonate CAS Name: dimethyl-octadecyl-phenethylammonium; 4-propylbenzenesulfonate IUPAC Name: dimethyl-octadecyl-phenethylazanium; 4-propylbenzenesulfonate Traditional Name: dimethyl-phenethyl-stearyl-ammonium; 4-propylbesylate Formula: C37H63NO3S MolecularWeight: 601.96602

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.CCCC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.CCCC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C28H52N.C9H12O3S/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;1-2-3-8-4-6-9(7-5-8)13(10,11)12/h19-21,23-24H,4-18,22,25-27H2,1-3H3;4-7H,2-3H2,1H3,(H,10,11,12)/q+1;/p-1