Molecular Structure of 1-Dodecylpyridinium bromide (CAS NO.104-73-4):
IUPAC Name: 1-dodecylpyridin-1-ium bromide
Empirical Formula: C17H30BrN
Molecular Weight: 328.3308
ACD/LogP: -0.03
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.03
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 23.06
ACD/KOC (pH 7.4): 23.06
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 11
Polar Surface Area: 3.88 Å2
InChI
InChI=1/C17H30N.BrH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1
Smiles
c1ccc[n+](c1)CCCCCCCCCCCC.[BrH-]
EINECS: 203-231-7
1-Dodecylpyridinium bromide , with CAS number of 104-73-4, can be called pyridinium, 1-dodecyl-, bromide (1:1) ; Laurosept ; pyridinium, 1-dodecyl-, bromide .
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