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| CAS No.: | 104-73-4 |
|---|---|
| Name: | 1-Dodecylpyridinium bromide |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C17H30BrN |
| Molecular Weight: | 328.336 |
| Synonyms: | 1-Dodecylpyridiniumbromide (6CI);Pyridinium, 1-dodecyl-, bromide (8CI,9CI);Dodecylpyridinium bromide;Isothan Q 4;Laurosept;Laurylpyridinium bromide;N-Dodecylpyridinium bromide;N-Laurylpyridinium bromide; |
| EINECS: | 203-231-7 |
| Melting Point: | 148-149°C |
| Appearance: | White to brownish creamy white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| PSA: | 3.88000 |
| LogP: | 1.89900 |
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Chemistry
Molecular Structure of 1-Dodecylpyridinium bromide (CAS NO.104-73-4):
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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
Specification
1-Dodecylpyridinium bromide , with CAS number of 104-73-4, can be called pyridinium, 1-dodecyl-, bromide (1:1) ; Laurosept ; pyridinium, 1-dodecyl-, bromide .