Back to Search
Octadecyltrimethylammonium Bromide
CAS: 1120-02-1 | C21H46BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-02-1
Molecular Formula:
C21H46BrN
Molecular Mass:
392.51 g/mol
Names and Synonyms:
Octadecyltrimethylammonium Bromide
1-Octadecanaminium, N,N,N-trimethyl-, bromide (1:1)
Trimethyloctadecylammonium bromide
Ammonium, trimethyloctadecyl-, bromide
1-Octadecanaminium, N,N,N-trimethyl-, bromide
Morpan O
n-Octadecyltrimethylammonium bromide
Softex
Stearyltrimethylammonium bromide
Octadecyltrimethylammonium bromide
N,N,N-Trimethyl-1-octadecanaminium bromide
Eveite B 18
Vulnoc OB
Zeonet B
Trimethylstearylammonium bromide
N,N,N-Trimethyloctadecan-1-ammonium bromide
OTAB
STAB
Catinal STB
Zeonet BF
OTMA
Stearyltrimonium bromide
Catinal STB 70
Steartrimonium bromide
OctMAB
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
230-240 °C (decomp)
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 | 392.51 g/mol | CAS Common Chemistry |
| 392.50999999999993 g/mol | RDKit | |
| 391.28136257200003 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZEMGTQCPRNXEG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 230-240 °C (decomp) | CAS Common Chemistry |
| Name | Octadecyltrimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9581000000000026 | RDKit |
| Molar Refractivity | 102.44540000000009 | RDKit |
