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Molecule
Cetylpyridinium Chloride Monohydrate
CAS: 6004-24-6 · C21H40ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6004-24-6
- Molecular Formula
- C21H40ClNO
- Molecular Mass
- 358.01 g/mol
Identifiers
CAS Registry Number
6004-24-6
SMILES
CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChI Key
NFCRBQADEGXVDL-UHFFFAOYSA-M
InChI
InChI=1S/C21H38N.ClH.H2O/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;1H2/q+1;;/p-1
Names and Synonyms
- Cetylpyridinium Chloride Monohydrate Synonym
- Pyridinium, 1-hexadecyl-, chloride, hydrate (1:1:1) Synonym
- Pyridinium, 1-hexadecyl-, chloride, monohydrate Synonym
- Cetylpyridinium chloride monohydrate Synonym
- N-Hexadecylpyridinium chloride monohydrate Synonym
- N-Cetylpyridinium chloride monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.01 g/mol | CAS Common Chemistry |
| 358.007 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O.C=1C=C[N+](=CC1)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H38N.ClH.H2O/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;1H2/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFCRBQADEGXVDL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Cetylpyridinium chloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.38 Ų | RDKit |
| LogP | 2.6347000000000005 | RDKit |
| 2.6347 | RDKit | |
| Molar Refractivity | 100.56280000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 357.27984258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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 = 358.01 g/mol. Edit any field — others recompute live.
