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3-(Trihydroxysilyl)Propyldimethyloctadecyl Ammonium Chloride
CAS: 199111-50-7 | C23H52ClNO3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
199111-50-7
Molecular Formula:
C23H52ClNO3Si
Molecular Mass:
454.21 g/mol
Names and Synonyms:
3-(Trihydroxysilyl)Propyldimethyloctadecyl Ammonium Chloride
1-Octadecanaminium, N,N-dimethyl-N-[3-(trihydroxysilyl)propyl]-, chloride (1:1)
1-Octadecanaminium, N,N-dimethyl-N-[3-(trihydroxysilyl)propyl]-, chloride
Octadecyldimethyl(3-trihydroxysilylpropyl)ammonium chloride
AEM 5772-2
3-(Trihydroxysilyl)propyldimethyloctadecyl ammonium chloride
3-(Trihydroxysilyl)propyl-N-octadecyl-N,N-dimethylammonium chloride
3-(Trihydroxysilyl)propyloctadecyldimethyl ammonium chloride
QS 72-5
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](O)(O)O.[Cl-]
InChI:
InChI=1S/C23H52NO3Si.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h25-27H,4-23H2,1-3H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 454.21 g/mol | CAS Common Chemistry |
| 454.2120000000001 g/mol | RDKit | |
| 453.34049873399994 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O[Si](O)(O)CCC[N+](C)(C)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H52NO3Si.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h25-27H,4-23H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVUBZTSOFTYNQE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 3-(Trihydroxysilyl)propyldimethyloctadecyl ammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 2.634200000000001 | RDKit |
| Molar Refractivity | 123.2228000000001 | RDKit |
