Back to Search
Tetraheptylammonium Bromide
CAS: 4368-51-8 | C28H60BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4368-51-8
Molecular Formula:
C28H60BrN
Molecular Mass:
490.70 g/mol
Names and Synonyms:
Tetraheptylammonium Bromide
1-Heptanaminium, N,N,N-triheptyl-, bromide (1:1)
Ammonium, tetraheptyl-, bromide
1-Heptanaminium, N,N,N-triheptyl-, bromide
Tetraheptylammonium bromide
Tetra(n-heptyl)ammonium bromide
Identifiers:
SMILES:
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Br-]
InChI:
InChI=1S/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
89-91 °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 | 490.70 g/mol | CAS Common Chemistry |
| 490.69900000000035 g/mol | RDKit | |
| 489.39091302 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQIVQBMEBZGFBY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | Tetraheptylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.688800000000007 | RDKit |
| Molar Refractivity | 134.76440000000005 | RDKit |
