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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
Names and Synonyms:
Cetyldimethylethylammonium Bromide
1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, bromide (1:1)
Ammonium, ethylhexadecyldimethyl-, bromide
Ethylhexadecyldimethylammonium bromide
1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, bromide
Ammonyx DME
Bretol
CDA
Cetyldimethylethylammonium bromide
Cetylethyldimethylammonium bromide
Dimethylethylhexadecylammonium bromide
Ethyl cetab
Radiol germicidal solution
Quaternium 17
N-Ethyl-N,N-dimethyl-N-hexadecylammonium bromide
Cetethyldimonium bromide
Zap-Oglobin II
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
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
Key Properties
Melting Point
182 °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 | 378.48 g/mol | CAS Common Chemistry |
| 378.483 g/mol | RDKit | |
| 377.265712508 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 |
| Molar Refractivity | 97.82840000000009 | RDKit |
