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1-Propanaminium, N,N,N-Trimethyl-, Bromide (1:1)
CAS: 2650-50-2 | C6H16BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2650-50-2
Molecular Formula:
C6H16BrN
Molecular Mass:
182.11 g/mol
Names and Synonyms:
1-Propanaminium, N,N,N-Trimethyl-, Bromide (1:1)
1-Propanaminium, N,N,N-trimethyl-, bromide (1:1)
Ammonium, trimethylpropyl-, bromide
1-Propanaminium, N,N,N-trimethyl-, bromide
Trimethylpropylammonium bromide
Propyltrimethylammonium bromide
N,N,N-Trimethyl-N-propylammonium bromide
Identifiers:
SMILES:
CCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C6H16N.BrH/c1-5-6-7(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
242.5-243 °C
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 | 182.11 g/mol | CAS Common Chemistry |
| 182.10499999999996 g/mol | RDKit | |
| 181.046611612 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N.BrH/c1-5-6-7(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCGQIZKUTMUWDC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 242.5-243 °C | CAS Common Chemistry |
| Name | 1-Propanaminium, N,N,N-trimethyl-, bromide (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 | -1.8933999999999973 | RDKit |
| Molar Refractivity | 33.19039999999998 | RDKit |
