4-methylbenzenesulfonate; trimethyl-[3-(octanoylamino)propyl]azanium

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-[3-(octanoylamino)propyl]azanium Openeye Name: 4-methylbenzenesulfonate; trimethyl-[3-(octanoylamino)propyl]ammonium CAS Name: 4-methylbenzenesulfonate; trimethyl-[3-(1-oxooctylamino)propyl]ammonium IUPAC Name: 4-methylbenzenesulfonate; trimethyl-[3-(octanoylamino)propyl]azanium Traditional Name: 3-(caprylylamino)propyl-trimethyl-ammonium tosylate Formula: C21H38N2O4S MolecularWeight: 414.60242

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NCCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC(=O)NCCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H30N2O.C7H8O3S/c1-5-6-7-8-9-11-14(17)15-12-10-13-16(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)