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Basic Information
CAS No.: 74070-70-5
Name: Dibenzyldimethylammonium methyl sulphate
Molecular Structure:
Molecular Structure of 74070-70-5 (Dibenzyldimethylammonium methyl sulphate)
Formula: C17H23NO4S
Molecular Weight: 337.43
Synonyms: N-Benzyl-N,N-dimethylphenylmethanaminium methyl sulfate;Benzenemethanaminium, N,N-dimethyl-N-(phenylmethyl)-, methyl sulfate (1:1);
EINECS: 277-705-7
PSA: 74.81000
LogP: 3.63700
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Specification

The Dibenzyldimethylammonium methyl sulphate, with the CAS registry number 74070-70-5, is also known as Benzenemethanaminium, N,N-dimethyl-N-(phenylmethyl)-, methyl sulfate (1:1). Its EINECS number is 277-705-7. This chemical's molecular formula is C17H23NO4S and molecular weight is 337.43. What's more, its systematic name is N-benzyl-N,N-dimethylphenylmethanaminium methyl sulfate.

Physical properties of Dibenzyldimethylammonium methyl sulphate are: (1)ACD/LogP: -0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -0.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.69; (8)ACD/KOC (pH 7.4): 7.69; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2.COS(=O)(=O)[O-]
(2)InChI: InChI=1S/C16H20N.CH4O4S/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;1-5-6(2,3)4/h3-12H,13-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: BLHUAXIDWCQEPL-UHFFFAOYSA-M