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Molecule
Benzyltributylammonium Bromide
CAS: 25316-59-0 · C19H34BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25316-59-0
- Molecular Formula
- C19H34BrN
- Molecular Mass
- 356.39 g/mol
Identifiers
CAS Registry Number
25316-59-0
SMILES
CCCC[N+](CCCC)(CCCC)Cc1ccccc1.[Br-]
InChI Key
UDYGXWPMSJPFDG-UHFFFAOYSA-M
InChI
InChI=1S/C19H34N.BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Benzyltributylammonium Bromide Synonym
- Benzenemethanaminium, N,N,N-tributyl-, bromide (1:1) Synonym
- Ammonium, benzyltributyl-, bromide Synonym
- Benzenemethanaminium, N,N,N-tributyl-, bromide Synonym
- Benzyltributylammonium bromide Synonym
- Tributylbenzylammonium bromide Synonym
- Benzyltri-n-butylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.39 g/mol | CAS Common Chemistry |
| 356.39199999999994 g/mol | RDKit | |
| 356.392 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)C[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H34N.BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDYGXWPMSJPFDG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 174.5-175 °C | CAS Common Chemistry |
| Name | Benzyltributylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4077 | RDKit |
| Molar Refractivity | 89.73140000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 355.187462188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 356.39 g/mol. Edit any field — others recompute live.
