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Cetylpyridinium Chloride Monohydrate
CAS: 6004-24-6 | C21H40ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6004-24-6
Molecular Formula:
C21H40ClNO
Molecular Mass:
358.01 g/mol
Names and Synonyms:
Cetylpyridinium Chloride Monohydrate
Pyridinium, 1-hexadecyl-, chloride, hydrate (1:1:1)
Pyridinium, 1-hexadecyl-, chloride, monohydrate
Cetylpyridinium chloride monohydrate
N-Hexadecylpyridinium chloride monohydrate
N-Cetylpyridinium chloride monohydrate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
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
Key Properties
Melting Point
77-78 °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 | 358.01 g/mol | CAS Common Chemistry |
| 357.27984258 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 100.56280000000008 | RDKit |
