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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
Names and Synonyms:
Tetradecylammonium Bromide
1-Decanaminium, N,N,N-tris(decyl)-, bromide (1:1)
Ammonium, tetrakis(decyl)-, bromide
1-Decanaminium, N,N,N-tris(decyl)-, bromide
Tetrakis(decyl)ammonium bromide
Tetradecylammonium bromide
Tetra-n-decylammonium bromide
Terakis(decyl)ammonium bromide
Identifiers:
SMILES:
CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC.[Br-]
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
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 | 659.02 g/mol | CAS Common Chemistry |
| 659.0230000000004 g/mol | RDKit | |
| 657.578713788 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 |
| Molar Refractivity | 190.16839999999937 | RDKit |
