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Molecule
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
Identifiers
CAS Registry Number
41591-87-1
SMILES
CCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC.[Cl-]
InChI Key
PHDAZHGCTGTQAS-UHFFFAOYSA-M
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
Names and Synonyms
- Tdta Common Name
- 1-Tetradecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride (1:1) Synonym
- 1-Tetradecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride Synonym
- Dimethyltetradecyl[3-(trimethoxysilyl)propyl]ammonium chloride Synonym
- Tetradecyldimethyl(3-trimethoxysilylpropyl)ammonium chloride Synonym
- TDTA Synonym
- Sanitized T 99-19 Synonym
- SIT 7090 Synonym
- 3-(Trimethoxysilyl)propyltetradecyldimethyl ammonium chloride Synonym
- T 99-19 Synonym
- 3-(Trimethoxysilyl)propyl-N-tetradecyl-N,N-dimethylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.19 g/mol | CAS Common Chemistry |
| 440.1850000000002 g/mol | RDKit | |
| 440.185 g/mol | RDKit | |
| 440.182 g/mol | chempirical lib | |
| 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 |
| 3.0361 | RDKit | |
| Molar Refractivity | 119.1254000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 439.3248486699999 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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20
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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.
External Resources
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MW = 440.19 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
