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Cetrimonium Bromide
CAS: 57-09-0 | C19H42BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-09-0
Molecular Formula:
C19H42BrN
Molecular Weight:
364.45599999999996 g/mol
Names and Synonyms:
Cetrimonium Bromide
1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1)
Ammonium, hexadecyltrimethyl-, bromide
1-Hexadecanaminium, N,N,N-trimethyl-, bromide
Hexadecyltrimethylammonium bromide
Cetrimonium bromide
n-Hexadecyltrimethylammonium bromide
N-Hexadecyl-N,N,N-trimethylammonium bromide
Trimethylcetylammonium bromide
Trimethylhexadecylammonium bromide
1-Hexadecyltrimethylammonium bromide
N-Cetyltrimethylammonium bromide
Cirrasol OD
CTAB
Pollacid
Bromat
Micol
Quamonium
Lissolamine A
Acetoquat CTAB
N,N,N-Trimethyl-1-hexadecanaminium bromide
Lissolamine
Softex KW
Hexadecyltrimethylamine bromide
N-Cetyl-N,N,N-trimethylammonium bromide
N,N,N-Trimethylhexadecylammonium bromide
Palmityltrimethylammonium bromide
Lauroseptol
HTAB
CTMB
CTMAB
BCTA
Arquad 16/60
HDTMA-Br
Rhodaquat M 242B99
Varisoft CTB 40
N,N,N-Trimethylhexadecan-1-ammonium bromide
CTABr
Accelerator DT 3126-1
Cetyltrimethylammonium bromide
Hexadecanyltrimethylammonium bromide
Catinal HTB 70ET
ZYS 08
C16TAB
Cetremide
Accelerator 1631
V 800113
H 0081
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 364.46 g/mol | Legacy Database |
| density | 2.24 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cetrimonium_bromide None | Legacy Database |
| cas-canonical-smile | [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C None | Legacy Database |
| cas-density | 2.24 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=LZZYPRNAOMGNLH-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 240 °C None | Legacy Database |
| cas-name | Hexadecyltrimethylammonium bromide None | Legacy Database |
| wikipedia-name | Cetrimonium bromide None | Legacy Database |
| LogP | 3.177900000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 364.45599999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 363.250062444 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 15 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 93.21140000000008 | RDKit |
