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Molecule
Dihexadecyldimethylammonium Bromide
CAS: 70755-47-4 · C34H72BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70755-47-4
- Molecular Formula
- C34H72BrN
- Molecular Mass
- 574.86 g/mol
Identifiers
CAS Registry Number
70755-47-4
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
InChI Key
VIXPKJNAOIWFMW-UHFFFAOYSA-M
InChI
InChI=1S/C34H72N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-34H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Dihexadecyldimethylammonium Bromide Common Name
- 1-Hexadecanaminium, N-hexadecyl-N,N-dimethyl-, bromide (1:1) Synonym
- 1-Hexadecanaminium, N-hexadecyl-N,N-dimethyl-, bromide Synonym
- Dihexadecyldimethylammonium bromide Synonym
- Dimethyldihexadecylammonium bromide Synonym
- Di-n-hexadecyldimethylammonium bromide Synonym
- Dicetyldimethylammonium bromide Synonym
- Dipalmityldimethylammonium bromide Synonym
- Dicetyldimonium bromide Synonym
- Dimethyldipalmitylammonium bromide Synonym
- Konstanta A Synonym
- Bis(hexadecyl) dimethyl ammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.86 g/mol | CAS Common Chemistry |
| 574.8610000000006 g/mol | RDKit | |
| 574.861 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C34H72N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-34H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VIXPKJNAOIWFMW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 159-162 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Dihexadecyldimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 30 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.029400000000003 | RDKit |
| 9.0294 | RDKit | |
| Molar Refractivity | 162.4663999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 573.4848134040001 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
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40
20
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.
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MW = 574.86 g/mol. Edit any field — others recompute live.
