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Dimethyldioctadecylammonium Bromide
CAS: 3700-67-2 | C38H80BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3700-67-2
Molecular Formula:
C38H80BrN
Molecular Mass:
630.97 g/mol
Names and Synonyms:
Dimethyldioctadecylammonium Bromide
1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, bromide (1:1)
Ammonium, dimethyldioctadecyl-, bromide
1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, bromide
Dimethyldioctadecylammonium bromide
Dioctadecyldimethylammonium bromide
Dioctadecanyldimethylammonium bromide
DSDMAB
Dimethyldistearylammonium bromide
Di-n-octadecyldimethylammonium bromide
Distearyldimethylammonium bromide
GERBU Adjuvant 10
GERBU Adjuvant 100
DODAB
DODA(Br)
DDAB
Bis(octadecyl)dimethylammonium bromide
Dimethyldioctadecylammomium bromide
VSA 3
N,N-Distearyl-N,N-dimethylammonium bromide
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]
InChI:
InChI=1S/C38H80N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
158-159 °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 | 630.97 g/mol | CAS Common Chemistry |
| 630.9690000000004 g/mol | RDKit | |
| 629.54741366 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyldioctadecylammonium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C38H80N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PSLWZOIUBRXAQW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | Dimethyldioctadecylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 34 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.589799999999993 | RDKit |
| Molar Refractivity | 180.93439999999947 | RDKit |
