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Molecule
TsPKh
CAS: 123-03-5 · C21H38ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-03-5
- Molecular Formula
- C21H38ClN
- Molecular Mass
- 340.00 g/mol
Identifiers
CAS Registry Number
123-03-5
SMILES
CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChI Key
YMKDRGPMQRFJGP-UHFFFAOYSA-M
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
Names and Synonyms
- TsPKh Synonym
- Cetylpyridinium Chloride Synonym
- Pyridinium, 1-hexadecyl-, chloride (1:1) Synonym
- 1-Hexadecylpyridinium chloride Synonym
- Pyridinium, 1-hexadecyl-, chloride Synonym
- Cepacol chloride Synonym
- Cetamium Synonym
- N-Cetylpyridinium chloride Synonym
- Cetylpyridinium chloride Synonym
- n-Hexadecylpyridinium chloride Synonym
- Hexadecylpyridinium chloride Synonym
- Pyrisept Synonym
- Ammonyx CPC Synonym
- Ceprim Synonym
- Aktivex Synonym
- Biosept Synonym
- 1-Cetylpyridinium chloride Synonym
- Quaternario CPC Synonym
- Acetoquat CPC Synonym
- Intexsan CPC Synonym
- Ceepryn chloride Synonym
- Pristacin Synonym
- 1-Palmitylpyridinium chloride Synonym
- Cetafilm Synonym
- CPC Synonym
- Merocet Synonym
- Merothol Synonym
- Ipanol Synonym
- 1-n-Hexadecanepyridinium chloride Synonym
- Newkalgen B 651P Synonym
- Pionin B 651P Synonym
- CPC (onium compound) Synonym
- Dobendan Synonym
- Cepacol Synonym
- Medilave Synonym
- Cecure Synonym
- Halset Synonym
- NB 401 Synonym
- NB 002 Synonym
- NB 003 Synonym
- Septolete Synonym
- N-Cetylpyridium chloride Synonym
- Ronacare CPC Synonym
- C 9002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.00 g/mol | CAS Common Chemistry |
| 339.9949999999999 g/mol | RDKit | |
| 339.995 g/mol | RDKit | |
| 339.992 g/mol | chempirical lib | |
| 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 |
| 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 | 339.269277896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 340.00 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
