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Molecule
Cetyldimethylethylammonium Bromide
CAS: 124-03-8 · C20H44BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 124-03-8
- Molecular Formula
- C20H44BrN
- Molecular Mass
- 378.48 g/mol
Identifiers
CAS Registry Number
124-03-8
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
InChI Key
VUFOSBDICLTFMS-UHFFFAOYSA-M
InChI
InChI=1S/C20H44N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;/h5-20H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Cetyldimethylethylammonium Bromide Common Name
- 1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, bromide (1:1) Synonym
- Ammonium, ethylhexadecyldimethyl-, bromide Synonym
- Ethylhexadecyldimethylammonium bromide Synonym
- 1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, bromide Synonym
- Ammonyx DME Synonym
- Bretol Synonym
- CDA Synonym
- Cetyldimethylethylammonium bromide Synonym
- Cetylethyldimethylammonium bromide Synonym
- Dimethylethylhexadecylammonium bromide Synonym
- Ethyl cetab Synonym
- Radiol germicidal solution Synonym
- Quaternium 17 Synonym
- N-Ethyl-N,N-dimethyl-N-hexadecylammonium bromide Synonym
- Cetethyldimonium bromide Synonym
- Zap-Oglobin II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.48 g/mol | CAS Common Chemistry |
| 378.483 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H44N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;/h5-20H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUFOSBDICLTFMS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | Cetyldimethylethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5680000000000014 | RDKit |
| 3.568 | RDKit | |
| Molar Refractivity | 97.82840000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 377.265712508 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.
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MW = 378.48 g/mol. Edit any field — others recompute live.
