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Cetylpyridinium Chloride
CAS: 123-03-5 | C21H38ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-03-5
Molecular Formula:
C21H38ClN
Molecular Mass:
340.00 g/mol
Names and Synonyms:
Cetylpyridinium Chloride
Pyridinium, 1-hexadecyl-, chloride (1:1)
1-Hexadecylpyridinium chloride
Pyridinium, 1-hexadecyl-, chloride
Cepacol chloride
Cetamium
N-Cetylpyridinium chloride
Cetylpyridinium chloride
n-Hexadecylpyridinium chloride
Hexadecylpyridinium chloride
Pyrisept
Ammonyx CPC
Ceprim
Aktivex
Biosept
1-Cetylpyridinium chloride
Quaternario CPC
Acetoquat CPC
Intexsan CPC
Ceepryn chloride
Pristacin
1-Palmitylpyridinium chloride
Cetafilm
CPC
Merocet
Merothol
Ipanol
1-n-Hexadecanepyridinium chloride
Newkalgen B 651P
Pionin B 651P
CPC (onium compound)
Dobendan
Cepacol
Medilave
Cecure
Halset
NB 401
NB 002
TsPKh
NB 003
Septolete
N-Cetylpyridium chloride
Ronacare CPC
C 9002
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChI:
InChI=1S/C21H38N.ClH/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
80 °C
CAS Common Chemistry
Density
0.83 g/cm³
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 | 340.00 g/mol | CAS Common Chemistry |
| 339.9949999999999 g/mol | RDKit | |
| 339.269277896 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.83 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cetylpyridinium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H38N.ClH/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=YMKDRGPMQRFJGP-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Cetylpyridinium chloride | 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 |
