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Molecule
1-Propanaminium, 3-Bromo-N,N,N-Trimethyl-, Bromide (1:1)
CAS: 3779-42-8 · C6H15Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3779-42-8
- Molecular Formula
- C6H15Br2N
- Molecular Mass
- 261.00 g/mol
Identifiers
CAS Registry Number
3779-42-8
SMILES
C[N+](C)(C)CCCBr.[Br-]
InChI Key
NNZGNZHUGJAKKT-UHFFFAOYSA-M
InChI
InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- 1-Propanaminium, 3-Bromo-N,N,N-Trimethyl-, Bromide (1:1) Synonym
- 1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, (3-bromopropyl)trimethyl-, bromide Synonym
- 1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide Synonym
- (3-Bromopropyl)trimethylammonium bromide Synonym
- N,N,N-Trimethyl-N-3-bromopropylammonium bromide Synonym
- 3-Bromo-N,N,N-trimethyl-1-propanaminium bromide Synonym
- (3-Bromopropyl)trimethylazanium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.00 g/mol | CAS Common Chemistry |
| 261.001 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 |
| -1.5184 | RDKit | |
| Molar Refractivity | 41.31040000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 258.95712368 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 = 261.00 g/mol. Edit any field — others recompute live.
