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20667-13-4

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Basic Information
CAS No.: 20667-13-4
Name: 1-hexadecyl-6-methyl-pyridine bromide
Article Data: 4
Molecular Structure:
Molecular Structure of 20667-13-4 (1-hexadecyl-6-methyl-pyridine bromide)
Formula: C22H40BrN
Molecular Weight: 398.47
Synonyms: 1-Hexadecyl-2-picoliniumbromide (7CI);2-Picolinium, 1-hexadecyl-, bromide (8CI);Pyridinium,1-hexadecyl-2-methyl-, bromide (9CI);Cetyl-2-picolinium bromide;Cetyl-a-picolinium bromide;N-Cetyl-2-methylpyridinium bromide;N-Cetyl-a-methylpyridinium bromide;
PSA: 3.88000
LogP: 3.76780
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Specification

The Pyridinium, 1-hexadecyl-2-methyl-, bromide (1:1), with the CAS registry number 20667-13-4, is also known as N-Cetyl-2-methylpyridinium bromide. This chemical's molecular formula is C22H40BrN and molecular weight is 398.46. What's more, its IUPAC name is 1-Hexadecyl-2-methylpyridin-1-ium bromide.

Physical properties about Pyridinium, 1-hexadecyl-2-methyl-, bromide (1:1) are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.78; (6)ACD/BCF (pH 7.4): 25.78; (7)ACD/KOC (pH 5.5): 356.26; (8)ACD/KOC (pH 7.4): 356.26; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 3.88 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [Br-].[n+]1(ccccc1C)CCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C22H40N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22(23)2;/h16,18-19,21H,3-15,17,20H2,1-2H3;1H/q+1;/p-1
(3) InChIKey: JRCWHWCFGYZDST-REWHXWOFAU