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Didodecyldimethylammonium Bromide
CAS: 3282-73-3 | C26H56BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3282-73-3
Molecular Formula:
C26H56BrN
Molecular Mass:
462.65 g/mol
Names and Synonyms:
Didodecyldimethylammonium Bromide
1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, bromide (1:1)
Ammonium, didodecyldimethyl-, bromide
1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, bromide
Didodecyldimethylammonium bromide
Dilauryldimethylammonium bromide
Dimethyldidodecylammonium bromide
Bis(dodecyl)dimethylammonium bromide
Dimethyldilaurylammonium bromide
Di-n-dodecyldimethylammonium bromide
Bis(n-dodecyl)dimethylammonium bromide
DDAB
DMAB
DDDMA
Identifiers:
SMILES:
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChI:
InChI=1S/C26H56N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
54-55 °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 | 462.65 g/mol | CAS Common Chemistry |
| 462.64500000000027 g/mol | RDKit | |
| 461.35961289200003 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H56N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRWMGCFJVKDVMD-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | Didodecyldimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.908600000000006 | RDKit |
| Molar Refractivity | 125.53040000000013 | RDKit |
