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Molecule
Cetylpyridinium Bromide
CAS: 140-72-7 · C21H38BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-72-7
- Molecular Formula
- C21H38BrN
- Molecular Mass
- 384.45 g/mol
Identifiers
CAS Registry Number
140-72-7
SMILES
CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChI Key
DVBJBNKEBPCGSY-UHFFFAOYSA-M
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
Names and Synonyms
- Cetylpyridinium Bromide Synonym
- Hexadecylpyridine bromide Synonym
- Cetapharm Synonym
- Pyridinium, 1-hexadecyl-, bromide (1:1) Synonym
- 1-Hexadecylpyridinium bromide Synonym
- Pyridinium, 1-hexadecyl-, bromide Synonym
- Pyridinium, 1-cetyl-, bromide Synonym
- Cetazol Synonym
- Cetylpyridinium bromide Synonym
- Fixanol C Synonym
- Sterogenol Synonym
- Bromocet Synonym
- Seprisan Synonym
- Nitrogenol Synonym
- N-Cetylpyridinium bromide Synonym
- N-Hexadecylpyridinium bromide Synonym
- Morpan CBP Synonym
- Acetoquat CPB Synonym
- Hexadecylpyridinium bromide Synonym
- 1-Cetylpyridinium bromide Synonym
- Cetasol Synonym
- TsPB Synonym
- CPB Synonym
- Cetazol 80 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.45 g/mol | CAS Common Chemistry |
| 384.4459999999999 g/mol | RDKit | |
| 384.446 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 |
| 3.4594 | RDKit | |
| Molar Refractivity | 96.94900000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 383.21876231600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 384.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H38BrN.
