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Cetylpyridinium Bromide
CAS: 140-72-7 | C21H38BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-72-7
Molecular Formula:
C21H38BrN
Molecular Mass:
384.45 g/mol
Names and Synonyms:
Cetylpyridinium Bromide
Hexadecylpyridine bromide
Cetapharm
Pyridinium, 1-hexadecyl-, bromide (1:1)
1-Hexadecylpyridinium bromide
Pyridinium, 1-hexadecyl-, bromide
Pyridinium, 1-cetyl-, bromide
Cetazol
Cetylpyridinium bromide
Fixanol C
Sterogenol
Bromocet
Seprisan
Nitrogenol
N-Cetylpyridinium bromide
N-Hexadecylpyridinium bromide
Morpan CBP
Acetoquat CPB
Hexadecylpyridinium bromide
1-Cetylpyridinium bromide
Cetasol
TsPB
CPB
Cetazol 80
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChI:
InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
64.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.45 g/mol | CAS Common Chemistry |
| 384.4459999999999 g/mol | RDKit | |
| 383.21876231600004 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DVBJBNKEBPCGSY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | Cetylpyridinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | 3.4594000000000014 | RDKit |
| Molar Refractivity | 96.94900000000008 | RDKit |
