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Benzyltributylammonium Bromide
CAS: 25316-59-0 | C19H34BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25316-59-0
Molecular Formula:
C19H34BrN
Molecular Mass:
356.39 g/mol
Names and Synonyms:
Benzyltributylammonium Bromide
Benzenemethanaminium, N,N,N-tributyl-, bromide (1:1)
Ammonium, benzyltributyl-, bromide
Benzenemethanaminium, N,N,N-tributyl-, bromide
Benzyltributylammonium bromide
Tributylbenzylammonium bromide
Benzyltri-n-butylammonium bromide
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)Cc1ccccc1.[Br-]
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
Key Properties
Melting Point
174.5-175 °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 | 356.39 g/mol | CAS Common Chemistry |
| 356.39199999999994 g/mol | RDKit | |
| 355.187462188 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 | RDKit |
