Back to Search
Tetraheptylammonium Iodide
CAS: 3535-83-9 | C28H60IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3535-83-9
Molecular Formula:
C28H60IN
Molecular Mass:
537.70 g/mol
Names and Synonyms:
Tetraheptylammonium Iodide
1-Heptanaminium, N,N,N-triheptyl-, iodide (1:1)
Ammonium, tetraheptyl-, iodide
Tetraheptylammonium iodide
1-Heptanaminium, N,N,N-triheptyl-, iodide
Tetra-n-heptylammonium iodide
Identifiers:
SMILES:
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[I-]
InChI:
InChI=1S/C28H60N.HI/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
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 | 537.70 g/mol | CAS Common Chemistry |
| 537.6990000000003 g/mol | RDKit | |
| 537.37704892 g/mol | RDKit | |
| Canonical SMILES | [I-].CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H60N.HI/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=KCSOHLKZTZMKQA-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetraheptylammonium iodide | 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 |
