3-[(4-dimethylaminophenyl)carbonylamino]propyl-dimethyl-tetratriacontan-17-yl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 3-[(4-dimethylaminophenyl)carbonylamino]propyl-dimethyl-tetratriacontan-17-yl-azanium; 4-methylbenzenesulfonate Openeye Name: 3-[[4-(dimethylamino)benzoyl]amino]propyl-(1-hexadecyloctadecyl)-dimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: 3-[[(4-dimethylaminophenyl)-oxomethyl]amino]propyl-dimethyl-tetratriacontan-17-ylammonium; 4-methylbenzenesulfonate IUPAC Name: 3-[[4-(dimethylamino)benzoyl]amino]propyl-dimethyl-tetratriacontan-17-ylazanium; 4-methylbenzenesulfonate Traditional Name: 1-cetyloctadecyl-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-dimethyl-ammonium tosylate Formula: C55H99N3O4S MolecularWeight: 898.45726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)[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(CCCCCCCCCCCCCCCC)[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/C48H91N3O.C7H8O3S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47(37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51(5,6)44-36-43-49-48(52)45-39-41-46(42-40-45)50(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h39-42,47H,7-38,43-44H2,1-6H3;2-5H,1H3,(H,8,9,10)