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Molecule
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
Identifiers
CAS Registry Number
199111-50-7
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](O)(O)O.[Cl-]
InChI Key
GVUBZTSOFTYNQE-UHFFFAOYSA-M
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
Names and Synonyms
- 3-(Trihydroxysilyl)Propyldimethyloctadecyl Ammonium Chloride Systematic Name
- 1-Octadecanaminium, N,N-dimethyl-N-[3-(trihydroxysilyl)propyl]-, chloride (1:1) Synonym
- 1-Octadecanaminium, N,N-dimethyl-N-[3-(trihydroxysilyl)propyl]-, chloride Synonym
- Octadecyldimethyl(3-trihydroxysilylpropyl)ammonium chloride Synonym
- AEM 5772-2 Synonym
- 3-(Trihydroxysilyl)propyldimethyloctadecyl ammonium chloride Synonym
- 3-(Trihydroxysilyl)propyl-N-octadecyl-N,N-dimethylammonium chloride Synonym
- 3-(Trihydroxysilyl)propyloctadecyldimethyl ammonium chloride Synonym
- QS 72-5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.21 g/mol | CAS Common Chemistry |
| 454.2120000000001 g/mol | RDKit | |
| 454.212 g/mol | RDKit | |
| 454.209 g/mol | chempirical lib | |
| 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 |
| 2.6342 | RDKit | |
| Molar Refractivity | 123.2228000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 453.34049873399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 454.21 g/mol. Edit any field — others recompute live.
