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Molecule
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 Mass
- 364.46 g/mol
Identifiers
CAS Registry Number
57-09-0
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI Key
LZZYPRNAOMGNLH-UHFFFAOYSA-M
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
Names and Synonyms
- Cetrimonium Bromide Synonym
- 1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, hexadecyltrimethyl-, bromide Synonym
- 1-Hexadecanaminium, N,N,N-trimethyl-, bromide Synonym
- Hexadecyltrimethylammonium bromide Synonym
- Cetrimonium bromide Synonym
- n-Hexadecyltrimethylammonium bromide Synonym
- N-Hexadecyl-N,N,N-trimethylammonium bromide Synonym
- Trimethylcetylammonium bromide Synonym
- Trimethylhexadecylammonium bromide Synonym
- 1-Hexadecyltrimethylammonium bromide Synonym
- N-Cetyltrimethylammonium bromide Synonym
- Cirrasol OD Synonym
- CTAB Synonym
- Pollacid Synonym
- Bromat Synonym
- Micol Synonym
- Quamonium Synonym
- Lissolamine A Synonym
- Acetoquat CTAB Synonym
- N,N,N-Trimethyl-1-hexadecanaminium bromide Synonym
- Lissolamine Synonym
- Softex KW Synonym
- Hexadecyltrimethylamine bromide Synonym
- N-Cetyl-N,N,N-trimethylammonium bromide Synonym
- N,N,N-Trimethylhexadecylammonium bromide Synonym
- Palmityltrimethylammonium bromide Synonym
- Lauroseptol Synonym
- HTAB Synonym
- CTMB Synonym
- CTMAB Synonym
- BCTA Synonym
- Arquad 16/60 Synonym
- HDTMA-Br Synonym
- Rhodaquat M 242B99 Synonym
- Varisoft CTB 40 Synonym
- N,N,N-Trimethylhexadecan-1-ammonium bromide Synonym
- CTABr Synonym
- Accelerator DT 3126-1 Synonym
- Cetyltrimethylammonium bromide Synonym
- Hexadecanyltrimethylammonium bromide Synonym
- Catinal HTB 70ET Synonym
- ZYS 08 Synonym
- C16TAB Synonym
- Cetremide Synonym
- Accelerator 1631 Synonym
- V 800113 Synonym
- H 0081 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.46 g/mol | CAS Common Chemistry |
| 364.45599999999996 g/mol | RDKit | |
| 364.456 g/mol | RDKit | |
| Density | 2.24 g/cm³ | CAS Common Chemistry |
| 2.24 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cetrimonium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LZZYPRNAOMGNLH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Hexadecyltrimethylammonium bromide | CAS Common Chemistry |
| Cetrimonium bromide | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.177900000000001 | RDKit |
| 3.1779 | RDKit | |
| Molar Refractivity | 93.21140000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 363.250062444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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MW = 364.46 g/mol; density = 2.240 g/mL. Edit any field — others recompute live.
