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Octylpyridinium Bromide
CAS: 2534-66-9 | C13H22BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2534-66-9
Molecular Formula:
C13H22BrN
Molecular Mass:
272.23 g/mol
Names and Synonyms:
Octylpyridinium Bromide
Pyridinium, 1-octyl-, bromide (1:1)
Pyridinium, 1-octyl-, bromide
1-Octylpyridinium bromide
N-Octylpyridinium bromide
Octylpyridinium bromide
Identifiers:
SMILES:
CCCCCCCC[n+]1ccccc1.[Br-]
InChI:
InChI=1S/C13H22N.BrH/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;/h7,9-10,12-13H,2-6,8,11H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
28-30 °C @ Solvent: Diethyl ether
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 | 272.23 g/mol | CAS Common Chemistry |
| 271.093561804 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=C[N+](=CC1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N.BrH/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;/h7,9-10,12-13H,2-6,8,11H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LNKPCMOUFKLBCM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 28-30 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Octylpyridinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| 12.0 Ų | chempirical lib | |
| LogP | 0.33860000000000046 | RDKit |
| 0.3386 | RDKit | |
| 4.7 | chempirical lib | |
| Molar Refractivity | 60.013000000000055 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib |
Related Molecules
Other compounds with formula C13H22BrN
