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Cetalkonium Chloride
CAS: 122-18-9 | C25H46ClN
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
122-18-9
Molecular Formula:
C25H46ClN
Molecular Mass:
396.10 g/mol
Names and Synonyms:
Cetalkonium Chloride
Benzyl-n-hexadecyldimethylammonium chloride
Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride (1:1)
Benzylhexadecyldimethylammonium chloride
Ammonium, benzylhexadecyldimethyl-, chloride
Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride
Ammonyx G
Benzylcetyldimethylammonium chloride
Cetalkonium chloride
Cetol
Cetyldimethylbenzylammonium chloride
Cetylon
Cetyl zephiran
Dimethylbenzylhexadecylammonium chloride
N-Hexadecyl-N-benzyl-N,N-dimethylammonium chloride
Hexadecyldimethylbenzylammonium chloride
n-Hexadecyldimethylbenzylammonium chloride
Pharycidin Concentrate
Tetraseptan
Zettyn chloride
Hexadecylbenzyldimethylammonium chloride
Dimethylbenzylcetylammonium chloride
Acinol
Ammonyx T
Cetylbenzyldimethylammonium chloride
Benzyldimethylhexadecylammonium chloride
DMCBAC
Dehyquart CBB
N-Benzyl-N-cetyldimethylammonium chloride
Baktonium
Win 357
Banicol
Benzaletas
Bicetonium
Bonjela
Spilan
Dehyquart CDB
CDBAC
Benzyldimethylcetylammonium chloride
Querton 16BCL
Sanisol C
Acquat CDAC
Acetoquate CDAC
Zettyn
N-Hexadecyl-N,N-dimethyl-N-benzylammonium chloride
HBAC
N-Benzyl-N,N-dimethyl-N-hexadecylammonium chloride
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
59 °C
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 | 396.10 g/mol | CAS Common Chemistry |
| 396.10300000000007 g/mol | RDKit | |
| 395.331878152 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cetalkonium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXPWTBGAZSPLHA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Benzylhexadecyldimethylammonium chloride | CAS Common Chemistry |
| Cetalkonium chloride | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.748300000000004 | RDKit |
| Molar Refractivity | 117.43340000000009 | RDKit |
