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Tetradecyltrimethylammonium Bromide
CAS: 1119-97-7 | C17H38BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-97-7
Molecular Formula:
C17H38BrN
Molecular Mass:
336.40 g/mol
Names and Synonyms:
Tetradecyltrimethylammonium Bromide
1-Tetradecanaminium, N,N,N-trimethyl-, bromide (1:1)
Ammonium, trimethyltetradecyl-, bromide
Trimethyltetradecylammonium bromide
1-Tetradecanaminium, N,N,N-trimethyl-, bromide
Morpan T
Tetradonium bromide
Mytab
Myristyltrimethylammonium bromide
Trimethylmyristylammonium bromide
N,N,N-Trimethyl-1-tetradecanaminium bromide
Quaternium 13
n-Tetradecyltrimethylammonium bromide
MTAB
Querton 14Br40
Tetradecyltrimethylammonium bromide
TTAB
TTAB (surfactant)
Pentonium 4Br40
Microcide II
Myrtrimonium bromide
Cetrimide BP
N-Tetradecyl-N,N,N-trimethylammonium bromide
(1-Tetradecyl)trimethylammonium bromide
C14TAB
MiTMAB
Identifiers:
SMILES:
CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
247.5 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 336.40 g/mol | CAS Common Chemistry |
| 336.40199999999993 g/mol | RDKit | |
| 335.218762316 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.00 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CXRFDZFCGOPDTD-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 247.5 °C | CAS Common Chemistry |
| Name | Tetradecyltrimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3977000000000004 | RDKit |
| Molar Refractivity | 83.97740000000007 | RDKit |
