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Molecule
Dodecylpyridinium Bromide
CAS: 104-73-4 · C17H30BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-73-4
- Molecular Formula
- C17H30BrN
- Molecular Mass
- 328.34 g/mol
Identifiers
CAS Registry Number
104-73-4
SMILES
CCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChI Key
PNXWPUCNFMVBBK-UHFFFAOYSA-M
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
Names and Synonyms
- Dodecylpyridinium Bromide Common Name
- Pyridinium, 1-dodecyl-, bromide (1:1) Synonym
- Pyridinium, 1-dodecyl-, bromide Synonym
- 1-Dodecylpyridinium bromide Synonym
- Dodecylpyridinium bromide Synonym
- Isothan Q 4 Synonym
- Laurosept Synonym
- Laurylpyridinium bromide Synonym
- N-Laurylpyridinium bromide Synonym
- DPB Synonym
- N-Dodecylpyridinium bromide Synonym
- 1-Dodecylpyridin-1-iumbromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.34 g/mol | CAS Common Chemistry |
| 328.33799999999997 g/mol | RDKit | |
| 328.338 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 |
| 1.899 | RDKit | |
| Molar Refractivity | 78.48100000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7059 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 327.15616206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 328.34 g/mol. Edit any field — others recompute live.
