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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
Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride (1:1)
Ammonium, benzyldimethyloctadecyl-, chloride
Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride
Benzyldimethyloctadecylammonium chloride
Ammonyx 4
Benzyldimethylstearylammonium chloride
Benzylstearyldimethylammonium chloride
Dimethylbenzyloctadecylammonium chloride
Dimethyloctadecylbenzylammonium chloride
N-Octadecyl-N-benzyl-N,N-dimethylammonium chloride
Octadecyldimethylbenzylammonium chloride
Quaternol 1
Stearyldimethylbenzylammonium chloride
Stebac
Stedbac
Triton X 400
Octadecylbenzyldimethylammonium chloride
2B (onium compound)
Intexsan SB 85
Stearalkonium chloride
Ammonyx 490
Ammonyx 4002
Intexan SB 85
Triton X 40
Benzyloctadecyldimethylammonium chloride
Orthosan MB
Stearylbenzyldimethyl ammonium chloride
Triton CG 500
Triton CG 400
Dimethylstearylbenzylammonium chloride
Maquat SC 18
Nissan Cation S2-100
2B
Cation S (surfactant)
Larostat HTS 905
Alkaquat DMB-ST
Arquad DM 18B90
Incroquat SDQ 25
Mackernium SDC 25
Varisoft SDC 85
Swanol CA 1485
Mackernium SDC 85
Carsoquat SDQ 85
Carsoquat SDQ 25
SDQ 85
SDQ 25
Algene SC 25
Catinal OB 80E
Dodigen 1828
Varisoft SDC
Cation S 2-100
ODBAC 1827
Incroquat S 85
Pentonium SD 75
DC
Leveling agent 1827
DC (leveling agent)
N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride
Tetranyl B 2MTH
Antistatic 1827
Surfactant 1827
Larostat 905
BAC 18
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 5.5285000000000055 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 126.6674000000001 | RDKit |
