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Molecule
Dimethyldioctadecylammonium Bromide
CAS: 3700-67-2 · C38H80BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3700-67-2
- Molecular Formula
- C38H80BrN
- Molecular Mass
- 630.97 g/mol
Identifiers
CAS Registry Number
3700-67-2
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]
InChI Key
PSLWZOIUBRXAQW-UHFFFAOYSA-M
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
Names and Synonyms
- Dimethyldioctadecylammonium Bromide Common Name
- 1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, bromide (1:1) Synonym
- Ammonium, dimethyldioctadecyl-, bromide Synonym
- 1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, bromide Synonym
- Dimethyldioctadecylammonium bromide Synonym
- Dioctadecyldimethylammonium bromide Synonym
- Dioctadecanyldimethylammonium bromide Synonym
- DSDMAB Synonym
- Dimethyldistearylammonium bromide Synonym
- Di-n-octadecyldimethylammonium bromide Synonym
- Distearyldimethylammonium bromide Synonym
- GERBU Adjuvant 10 Synonym
- GERBU Adjuvant 100 Synonym
- DODAB Synonym
- DODA(Br) Synonym
- DDAB Synonym
- Bis(octadecyl)dimethylammonium bromide Synonym
- Dimethyldioctadecylammomium bromide Synonym
- VSA 3 Synonym
- N,N-Distearyl-N,N-dimethylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.97 g/mol | CAS Common Chemistry |
| 630.9690000000004 g/mol | RDKit | |
| 630.969 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 |
| 10.5898 | RDKit | |
| Molar Refractivity | 180.93439999999947 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 629.54741366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 630.97 g/mol. Edit any field — others recompute live.
