3-[[2-(dimethylamino)phenyl]carbonylamino]propyl-dodecyl-dimethyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 3-[[2-(dimethylamino)phenyl]carbonylamino]propyl-dodecyl-dimethyl-azanium; 4-methylbenzenesulfonate Openeye Name: 3-[[2-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: 3-[[[2-(dimethylamino)phenyl]-oxomethyl]amino]propyl-dodecyl-dimethylammonium; 4-methylbenzenesulfonate IUPAC Name: 3-[[2-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethylazanium; 4-methylbenzenesulfonate Traditional Name: 3-[[2-(dimethylamino)benzoyl]amino]propyl-lauryl-dimethyl-ammonium tosylate Formula: C33H55N3O4S MolecularWeight: 589.8725

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=CC=C1N(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=CC=C1N(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C26H47N3O.C7H8O3S/c1-6-7-8-9-10-11-12-13-14-17-22-29(4,5)23-18-21-27-26(30)24-19-15-16-20-25(24)28(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h15-16,19-20H,6-14,17-18,21-23H2,1-5H3;2-5H,1H3,(H,8,9,10)