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Stearalkonium Chloride
CAS: 122-19-0 | C27H50ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-19-0
Molecular Formula:
C27H50ClN
Molecular Weight:
424.15700000000004 g/mol
Names and Synonyms:
Stearalkonium Chloride
Synonym
Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride (1:1)
Synonym
Ammonium, benzyldimethyloctadecyl-, chloride
Synonym
Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride
Synonym
Benzyldimethyloctadecylammonium chloride
Synonym
Ammonyx 4
Synonym
Benzyldimethylstearylammonium chloride
Synonym
Benzylstearyldimethylammonium chloride
Synonym
Dimethylbenzyloctadecylammonium chloride
Synonym
Dimethyloctadecylbenzylammonium chloride
Synonym
N-Octadecyl-N-benzyl-N,N-dimethylammonium chloride
Synonym
Octadecyldimethylbenzylammonium chloride
Synonym
Quaternol 1
Synonym
Stearyldimethylbenzylammonium chloride
Synonym
Stebac
Synonym
Stedbac
Synonym
Triton X 400
Synonym
Octadecylbenzyldimethylammonium chloride
Synonym
2B (onium compound)
Synonym
Intexsan SB 85
Synonym
Stearalkonium chloride
Synonym
Ammonyx 490
Synonym
Ammonyx 4002
Synonym
Intexan SB 85
Synonym
Triton X 40
Synonym
Benzyloctadecyldimethylammonium chloride
Synonym
Orthosan MB
Synonym
Stearylbenzyldimethyl ammonium chloride
Synonym
Triton CG 500
Synonym
Triton CG 400
Synonym
Dimethylstearylbenzylammonium chloride
Synonym
Maquat SC 18
Synonym
Nissan Cation S2-100
Synonym
2B
Synonym
Cation S (surfactant)
Synonym
Larostat HTS 905
Synonym
Alkaquat DMB-ST
Synonym
Arquad DM 18B90
Synonym
Incroquat SDQ 25
Synonym
Mackernium SDC 25
Synonym
Varisoft SDC 85
Synonym
Swanol CA 1485
Synonym
Mackernium SDC 85
Synonym
Carsoquat SDQ 85
Synonym
Carsoquat SDQ 25
Synonym
SDQ 85
Synonym
SDQ 25
Synonym
Algene SC 25
Synonym
Catinal OB 80E
Synonym
Dodigen 1828
Synonym
Varisoft SDC
Synonym
Cation S 2-100
Synonym
ODBAC 1827
Synonym
Incroquat S 85
Synonym
Pentonium SD 75
Synonym
DC
Synonym
Leveling agent 1827
Synonym
DC (leveling agent)
Synonym
N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride
Synonym
Tetranyl B 2MTH
Synonym
Antistatic 1827
Synonym
Surfactant 1827
Synonym
Larostat 905
Synonym
BAC 18
Synonym
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;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 | 424.15700000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 423.36317828 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 19 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 | 5.5285000000000055 | RDKit |
| molecular_mass | 424.16 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Stearalkonium_chloride None | Legacy Database |
| cas-canonical-smile | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCCCC None | Legacy Database |
| cas-density | 0.90 g/cm3 @ Temp: 60 °C None | Legacy Database |
| cas-inchi | InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=SFVFIFLLYFPGHH-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 57 °C None | Legacy Database |
| cas-name | Stearyldimethylbenzylammonium chloride None | Legacy Database |
| wikipedia-name | Stearalkonium chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 126.6674000000001 | RDKit |