Mecetronium ethylsulfate (3006-10-8)

The Mecetronium ethylsulfate, with cas registry number 3006-10-8, has the systematic name of N-ethyl-N,N-dimethylhexadecan-1-aminium ethyl sulfate. And its IUPAC name is ethyl-hexadecyl-dimethylazanium; ethyl sulfate. What's more, its other registry number is 50641-13-9.

Physical properties about this chemical are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.75; (6)ACD/BCF (pH 7.4): 34.75; (7)ACD/KOC (pH 5.5): 441.24; (8)ACD/KOC (pH 7.4): 441.24; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 0 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)OCC.[N+](C)(CC)(CCCCCCCCCCCCCCCC)C
(2)InChI: InChI=1/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
(3)InChIKey: UUHBNESUDPIHCI-REWHXWOFAV
(4)Std. InChI: InChI=1S/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
(5)Std. InChIKey: UUHBNESUDPIHCI-UHFFFAOYSA-M