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Molecule
Tetrahexylammonium Iodide
CAS: 2138-24-1 · C24H52IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2138-24-1
- Molecular Formula
- C24H52IN
- Molecular Mass
- 481.59 g/mol
Identifiers
CAS Registry Number
2138-24-1
SMILES
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[I-]
InChI Key
VRKHAMWCGMJAMI-UHFFFAOYSA-M
InChI
InChI=1S/C24H52N.HI/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tetrahexylammonium Iodide Synonym
- 1-Hexanaminium, N,N,N-trihexyl-, iodide (1:1) Synonym
- Tetrahexylammonium iodide Synonym
- Ammonium, tetrahexyl-, iodide Synonym
- 1-Hexanaminium, N,N,N-trihexyl-, iodide Synonym
- Tetra-n-hexylammonium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.59 g/mol | CAS Common Chemistry |
| 481.5910000000002 g/mol | RDKit | |
| 481.591 g/mol | RDKit | |
| Canonical SMILES | [I-].CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H52N.HI/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRKHAMWCGMJAMI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 101-103 °C | CAS Common Chemistry |
| Name | Tetrahexylammonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.1284000000000045 | RDKit |
| 5.1284 | RDKit | |
| Molar Refractivity | 116.29640000000012 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 481.314448664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 481.59 g/mol. Edit any field — others recompute live.
