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Tetrahexylammonium Bromide
CAS: 4328-13-6 | C24H52BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4328-13-6
Molecular Formula:
C24H52BrN
Molecular Mass:
434.59 g/mol
Names and Synonyms:
Tetrahexylammonium Bromide
1-Hexanaminium, N,N,N-trihexyl-, bromide (1:1)
Ammonium, tetrahexyl-, bromide
1-Hexanaminium, N,N,N-trihexyl-, bromide
Tetrahexylammonium bromide
Tetra-n-hexylammonium bromide
Identifiers:
SMILES:
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
InChI:
InChI=1S/C24H52N.BrH/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
99 °C
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 | 434.59 g/mol | CAS Common Chemistry |
| 434.5910000000002 g/mol | RDKit | |
| 433.32831276400003 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H52N.BrH/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYZCZDCAEVUSPM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | Tetrahexylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.1284000000000045 | RDKit |
| Molar Refractivity | 116.29640000000012 | RDKit |
