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Cetalkonium Chloride
CAS: 122-18-9 | C25H46ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-18-9
Molecular Formula:
C25H46ClN
Molecular Weight:
396.10300000000007 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 396.10300000000007 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 395.331878152 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 27 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 17 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.748300000000004 | RDKit |
| molecular_mass | 396.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cetalkonium_chloride None | Legacy Database |
| cas-canonical-smile | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCC None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=SXPWTBGAZSPLHA-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 59 °C None | Legacy Database |
| cas-name | Benzylhexadecyldimethylammonium chloride None | Legacy Database |
| wikipedia-name | Cetalkonium chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 117.43340000000009 | RDKit |
