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2-Propen-1-Aminium, N,N,N-Trimethyl-, Chloride (1:1)
CAS: 1516-27-4 | C6H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1516-27-4
Molecular Formula:
C6H14ClN
Molecular Weight:
135.63799999999998 g/mol
Names and Synonyms:
2-Propen-1-Aminium, N,N,N-Trimethyl-, Chloride (1:1)
2-Propen-1-aminium, N,N,N-trimethyl-, chloride (1:1)
Ammonium, allyltrimethyl-, chloride
2-Propen-1-aminium, N,N,N-trimethyl-, chloride
Allyltrimethylammonium chloride
Trimethylallylammonium chloride
Identifiers:
SMILES:
C=CC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.63799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.081477128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.1173999999999973 | RDKit |
| molecular_mass | 135.64 g/mol | Legacy Database |
| cas-canonical-smile | [Cl-].C=CC[N+](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=TZYULTYGSBAILI-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 185-186 °C @ Solvent: Acetone None | Legacy Database |
| cas-name | 2-Propen-1-aminium, N,N,N-trimethyl-, chloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.09639999999999 | RDKit |
