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Molecule
Didecyl Dimethyl Ammonium Bromide
CAS: 2390-68-3 · C22H48BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2390-68-3
- Molecular Formula
- C22H48BrN
- Molecular Mass
- 406.54 g/mol
Identifiers
CAS Registry Number
2390-68-3
SMILES
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]
InChI Key
UMGXUWVIJIQANV-UHFFFAOYSA-M
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
Names and Synonyms
- Didecyl Dimethyl Ammonium Bromide Common Name
- 1-Decanaminium, N-decyl-N,N-dimethyl-, bromide (1:1) Synonym
- Ammonium, didecyldimethyl-, bromide Synonym
- Didecyl dimethyl ammonium bromide Synonym
- 1-Decanaminium, N-decyl-N,N-dimethyl-, bromide Synonym
- Deciquam Synonym
- DDAB Synonym
- Deciquam 222 Synonym
- Bromosept Synonym
- N-Decyl-N,N-dimethyldecan-1-aminium bromide Synonym
- Bestaquam-S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.54 g/mol | CAS Common Chemistry |
| 406.5370000000001 g/mol | RDKit | |
| 406.537 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 |
| 4.3482 | RDKit | |
| Molar Refractivity | 107.06240000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 405.29701263600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 406.54 g/mol. Edit any field — others recompute live.
