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Dodecylpyridinium Bromide
CAS: 104-73-4 | C17H30BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-73-4
Molecular Formula:
C17H30BrN
Molecular Mass:
328.34 g/mol
Names and Synonyms:
Dodecylpyridinium Bromide
Pyridinium, 1-dodecyl-, bromide (1:1)
Pyridinium, 1-dodecyl-, bromide
1-Dodecylpyridinium bromide
Dodecylpyridinium bromide
Isothan Q 4
Laurosept
Laurylpyridinium bromide
N-Laurylpyridinium bromide
DPB
N-Dodecylpyridinium bromide
1-Dodecylpyridin-1-iumbromide
Identifiers:
SMILES:
CCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChI:
InChI=1S/C17H30N.BrH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
89-90 °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 | 328.34 g/mol | CAS Common Chemistry |
| 328.33799999999997 g/mol | RDKit | |
| 327.15616206 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=C[N+](=CC1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H30N.BrH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNXWPUCNFMVBBK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | Dodecylpyridinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | 1.8989999999999996 | RDKit |
| Molar Refractivity | 78.48100000000007 | RDKit |
