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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
Names and Synonyms:
Dihexadecyldimethylammonium Bromide
1-Hexadecanaminium, N-hexadecyl-N,N-dimethyl-, bromide (1:1)
1-Hexadecanaminium, N-hexadecyl-N,N-dimethyl-, bromide
Dihexadecyldimethylammonium bromide
Dimethyldihexadecylammonium bromide
Di-n-hexadecyldimethylammonium bromide
Dicetyldimethylammonium bromide
Dipalmityldimethylammonium bromide
Dicetyldimonium bromide
Dimethyldipalmitylammonium bromide
Konstanta A
Bis(hexadecyl) dimethyl ammonium bromide
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
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
Key Properties
Melting Point
159-162 °C @ Solvent: Acetone
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 | 574.86 g/mol | CAS Common Chemistry |
| 574.8610000000006 g/mol | RDKit | |
| 573.4848134040001 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 |
| Molar Refractivity | 162.4663999999997 | RDKit |
