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1-Propanaminium, 3-Bromo-N,N,N-Trimethyl-, Bromide (1:1)
CAS: 3779-42-8 | C6H15Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3779-42-8
Molecular Formula:
C6H15Br2N
Molecular Mass:
261.00 g/mol
Names and Synonyms:
1-Propanaminium, 3-Bromo-N,N,N-Trimethyl-, Bromide (1:1)
1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1)
Ammonium, (3-bromopropyl)trimethyl-, bromide
1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide
(3-Bromopropyl)trimethylammonium bromide
N,N,N-Trimethyl-N-3-bromopropylammonium bromide
3-Bromo-N,N,N-trimethyl-1-propanaminium bromide
(3-Bromopropyl)trimethylazanium bromide
Identifiers:
SMILES:
C[N+](C)(C)CCCBr.[Br-]
InChI:
InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
208 °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 | 261.00 g/mol | CAS Common Chemistry |
| 261.001 g/mol | RDKit | |
| 258.95712368 g/mol | RDKit | |
| Canonical SMILES | [Br-].BrCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNZGNZHUGJAKKT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | 1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.518399999999998 | RDKit |
| Molar Refractivity | 41.31040000000001 | RDKit |
