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Tdta
CAS: 41591-87-1 | C22H50ClNO3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41591-87-1
Molecular Formula:
C22H50ClNO3Si
Molecular Mass:
440.19 g/mol
Names and Synonyms:
Tdta
1-Tetradecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride (1:1)
1-Tetradecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride
Dimethyltetradecyl[3-(trimethoxysilyl)propyl]ammonium chloride
Tetradecyldimethyl(3-trimethoxysilylpropyl)ammonium chloride
TDTA
Sanitized T 99-19
SIT 7090
3-(Trimethoxysilyl)propyltetradecyldimethyl ammonium chloride
T 99-19
3-(Trimethoxysilyl)propyl-N-tetradecyl-N,N-dimethylammonium chloride
Identifiers:
SMILES:
CCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC.[Cl-]
InChI:
InChI=1S/C22H50NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2,3)21-19-22-27(24-4,25-5)26-6;/h7-22H2,1-6H3;1H/q+1;/p-1
Key Properties
Density
0.88 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.19 g/mol | CAS Common Chemistry |
| 440.1850000000002 g/mol | RDKit | |
| 439.3248486699999 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.878 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].O(C)[Si](OC)(OC)CCC[N+](C)(C)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H50NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2,3)21-19-22-27(24-4,25-5)26-6;/h7-22H2,1-6H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHDAZHGCTGTQAS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | TDTA | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.036100000000003 | RDKit |
| Molar Refractivity | 119.1254000000001 | RDKit |
