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Didecyl Dimethyl Ammonium Bromide
CAS: 2390-68-3 | C22H48BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2390-68-3
Molecular Formula:
C22H48BrN
Molecular Mass:
406.54 g/mol
Names and Synonyms:
Didecyl Dimethyl Ammonium Bromide
1-Decanaminium, N-decyl-N,N-dimethyl-, bromide (1:1)
Ammonium, didecyldimethyl-, bromide
Didecyl dimethyl ammonium bromide
1-Decanaminium, N-decyl-N,N-dimethyl-, bromide
Deciquam
DDAB
Deciquam 222
Bromosept
N-Decyl-N,N-dimethyldecan-1-aminium bromide
Bestaquam-S
Identifiers:
SMILES:
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]
InChI:
InChI=1S/C22H48N.BrH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
70-74 °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 | 406.54 g/mol | CAS Common Chemistry |
| 406.5370000000001 g/mol | RDKit | |
| 405.29701263600003 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H48N.BrH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UMGXUWVIJIQANV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 70-74 °C | CAS Common Chemistry |
| Name | Didecyl dimethyl ammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.348200000000004 | RDKit |
| Molar Refractivity | 107.06240000000011 | RDKit |
