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3843-16-1

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Basic Information
CAS No.: 3843-16-1
Name: N,N-DIMETHYL-N,N-DISTEARYLAMMONIUM METHOSULFATE
Molecular Structure:
Molecular Structure of 3843-16-1 (N,N-DIMETHYL-N,N-DISTEARYLAMMONIUM METHOSULFATE)
Formula: C39H83NO4S
Molecular Weight: 662.15
Synonyms: 1-Octadecanaminium,N,N-dimethyl-Noctadecyl-,methyl sulfate;dimethyl-dioctadecyl-azanium;Dimethyldi(octadecyl)ammonium methyl sulphate;Varisoft 190;dimethyl-dioctadecyl-azanium; sulfonatooxymethane;N,N-Dimethyl-N-octadecyl-1-octadecanaminium;14357-21-2;Ammonium, dimethyldioctadecyl-;Dimethyldioctadecylammonium methyl sulfate;1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, methyl sulfate;3700-67-2;116466-64-9;1-Octadecanaminium, N,N-dimethyl-N-octadecyl-;123312-54-9;107-64-2;Ddbas compound;
EINECS: 223-336-1
PSA: 74.81000
LogP: 13.75960
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Specification

The N,N-Dimethyl-N,N-distearylammonium methosulfate is an organic compound with the formula C39H83NO4S. The IUPAC name of this chemical is dimethyl(dioctadecyl)azanium; methyl sulfate. With the CAS registry number 3843-16-1, it is also named as 1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, methyl sulfate.

Physical properties about N,N-Dimethyl-N,N-distearylammonium methosulfate are: (1)ACD/LogP: 9.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.41; (4)ACD/LogD (pH 7.4): 9.41; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3151619; (8)ACD/KOC (pH 7.4): 3151619; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 34.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)OC.C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C38H80N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-38H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: FPDLLPXYRWELCU-REWHXWOFAQ
(4)Std. InChI: InChI=1S/C38H80N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-38H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
(5)Std. InChIKey: FPDLLPXYRWELCU-UHFFFAOYSA-M