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Molecule
Tetradecylammonium Bromide
CAS: 14937-42-9 · C40H84BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14937-42-9
- Molecular Formula
- C40H84BrN
- Molecular Mass
- 659.02 g/mol
Identifiers
CAS Registry Number
14937-42-9
SMILES
CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC.[Br-]
InChI Key
AHNISXOXSNAHBZ-UHFFFAOYSA-M
InChI
InChI=1S/C40H84N.BrH/c1-5-9-13-17-21-25-29-33-37-41(38-34-30-26-22-18-14-10-6-2,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4;/h5-40H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tetradecylammonium Bromide Common Name
- 1-Decanaminium, N,N,N-tris(decyl)-, bromide (1:1) Synonym
- Ammonium, tetrakis(decyl)-, bromide Synonym
- 1-Decanaminium, N,N,N-tris(decyl)-, bromide Synonym
- Tetrakis(decyl)ammonium bromide Synonym
- Tetradecylammonium bromide Synonym
- Tetra-n-decylammonium bromide Synonym
- Terakis(decyl)ammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 659.02 g/mol | CAS Common Chemistry |
| 659.0230000000004 g/mol | RDKit | |
| 659.023 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C40H84N.BrH/c1-5-9-13-17-21-25-29-33-37-41(38-34-30-26-22-18-14-10-6-2,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4;/h5-40H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AHNISXOXSNAHBZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetradecylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 36 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.36999999999999 | RDKit |
| 11.37 | RDKit | |
| Molar Refractivity | 190.16839999999937 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 657.578713788 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
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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 = 659.02 g/mol. Edit any field — others recompute live.
