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Molecule
Didodecyldimethylammonium Bromide
CAS: 3282-73-3 · C26H56BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3282-73-3
- Molecular Formula
- C26H56BrN
- Molecular Mass
- 462.65 g/mol
Identifiers
CAS Registry Number
3282-73-3
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChI Key
XRWMGCFJVKDVMD-UHFFFAOYSA-M
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
Names and Synonyms
- Didodecyldimethylammonium Bromide Common Name
- 1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, bromide (1:1) Synonym
- Ammonium, didodecyldimethyl-, bromide Synonym
- 1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, bromide Synonym
- Didodecyldimethylammonium bromide Synonym
- Dilauryldimethylammonium bromide Synonym
- Dimethyldidodecylammonium bromide Synonym
- Bis(dodecyl)dimethylammonium bromide Synonym
- Dimethyldilaurylammonium bromide Synonym
- Di-n-dodecyldimethylammonium bromide Synonym
- Bis(n-dodecyl)dimethylammonium bromide Synonym
- DDAB Synonym
- DMAB Synonym
- DDDMA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.65 g/mol | CAS Common Chemistry |
| 462.64500000000027 g/mol | RDKit | |
| 462.645 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 |
| 5.9086 | RDKit | |
| Molar Refractivity | 125.53040000000013 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 461.35961289200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 462.65 g/mol. Edit any field — others recompute live.
