3-[(4-dimethylaminophenyl)carbonylamino]propyl-dimethyl-octadecyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 3-[(4-dimethylaminophenyl)carbonylamino]propyl-dimethyl-octadecyl-azanium; 4-methylbenzenesulfonate Openeye Name: 3-[[4-(dimethylamino)benzoyl]amino]propyl-dimethyl-octadecyl-ammonium; 4-methylbenzenesulfonate CAS Name: 3-[[(4-dimethylaminophenyl)-oxomethyl]amino]propyl-dimethyl-octadecylammonium; 4-methylbenzenesulfonate IUPAC Name: 3-[[4-(dimethylamino)benzoyl]amino]propyl-dimethyl-octadecylazanium; 4-methylbenzenesulfonate Traditional Name: 3-[[4-(dimethylamino)benzoyl]amino]propyl-dimethyl-stearyl-ammonium tosylate Formula: C39H67N3O4S MolecularWeight: 674.03198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H59N3O.C7H8O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-35(4,5)29-22-27-33-32(36)30-23-25-31(26-24-30)34(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h23-26H,6-22,27-29H2,1-5H3;2-5H,1H3,(H,8,9,10)