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Molecule
2-Propen-1-Aminium, N,N,N-Trimethyl-, Chloride (1:1)
CAS: 1516-27-4 · C6H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1516-27-4
- Molecular Formula
- C6H14ClN
- Molecular Mass
- 135.64 g/mol
Identifiers
CAS Registry Number
1516-27-4
SMILES
C=CC[N+](C)(C)C.[Cl-]
InChI Key
TZYULTYGSBAILI-UHFFFAOYSA-M
InChI
InChI=1S/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1
Names and Synonyms
- 2-Propen-1-Aminium, N,N,N-Trimethyl-, Chloride (1:1) Synonym
- 2-Propen-1-aminium, N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, allyltrimethyl-, chloride Synonym
- 2-Propen-1-aminium, N,N,N-trimethyl-, chloride Synonym
- Allyltrimethylammonium chloride Synonym
- Trimethylallylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.64 g/mol | CAS Common Chemistry |
| 135.63799999999998 g/mol | RDKit | |
| 135.638 g/mol | RDKit | |
| 135.635 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=CC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZYULTYGSBAILI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 185-186 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 2-Propen-1-aminium, N,N,N-trimethyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -2.1173999999999973 | RDKit |
| -2.1174 | RDKit | |
| Molar Refractivity | 33.09639999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 135.081477128 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.
External Resources
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MW = 135.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14ClN.
