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Molecule
Tetrahexylammonium Bromide
CAS: 4328-13-6 · C24H52BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4328-13-6
- Molecular Formula
- C24H52BrN
- Molecular Mass
- 434.59 g/mol
Identifiers
CAS Registry Number
4328-13-6
SMILES
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
InChI Key
SYZCZDCAEVUSPM-UHFFFAOYSA-M
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
Names and Synonyms
- Tetrahexylammonium Bromide Synonym
- 1-Hexanaminium, N,N,N-trihexyl-, bromide (1:1) Synonym
- Ammonium, tetrahexyl-, bromide Synonym
- 1-Hexanaminium, N,N,N-trihexyl-, bromide Synonym
- Tetrahexylammonium bromide Synonym
- Tetra-n-hexylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.59 g/mol | CAS Common Chemistry |
| 434.5910000000002 g/mol | RDKit | |
| 434.591 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 |
| 5.1284 | RDKit | |
| Molar Refractivity | 116.29640000000012 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 433.32831276400003 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 |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 434.59 g/mol. Edit any field — others recompute live.
