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Tetradecylpyridinium Chloride
CAS: 2785-54-8 | C19H34ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2785-54-8
Molecular Formula:
C19H34ClN
Molecular Mass:
311.94 g/mol
Names and Synonyms:
Tetradecylpyridinium Chloride
Pyridinium, 1-tetradecyl-, chloride (1:1)
Pyridinium, 1-tetradecyl-, chloride
1-Tetradecylpyridinium chloride
Tetradecylpyridinium chloride
Myristylpyridinium chloride
N-Tetradecylpyridinium chloride
1-n-Tetradecanepyridinium chloride
TPC
TPC (onium compound)
Identifiers:
SMILES:
CCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChI:
InChI=1S/C19H34N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;/h13,15-16,18-19H,2-12,14,17H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
77 °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 | 311.94 g/mol | CAS Common Chemistry |
| 311.9409999999999 g/mol | RDKit | |
| 311.23797776799995 g/mol | RDKit | |
| 311.941 g/mol | RDKit | |
| 311.938 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H34N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;/h13,15-16,18-19H,2-12,14,17H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YFVBASFBIJFBAI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | Tetradecylpyridinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| 12.0 Ų | chempirical lib | |
| LogP | 2.6792 | RDKit |
| 6.85 | chempirical lib | |
| Molar Refractivity | 87.71500000000007 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7368 | RDKit |
| 0.74 | chempirical lib |
Related Molecules
Other compounds with formula C19H34ClN
