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Molecule
Tetraheptylammonium Iodide
CAS: 3535-83-9 · C28H60IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3535-83-9
- Molecular Formula
- C28H60IN
- Molecular Mass
- 537.70 g/mol
Identifiers
CAS Registry Number
3535-83-9
SMILES
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[I-]
InChI Key
KCSOHLKZTZMKQA-UHFFFAOYSA-M
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
Names and Synonyms
- Tetraheptylammonium Iodide Synonym
- 1-Heptanaminium, N,N,N-triheptyl-, iodide (1:1) Synonym
- Ammonium, tetraheptyl-, iodide Synonym
- Tetraheptylammonium iodide Synonym
- 1-Heptanaminium, N,N,N-triheptyl-, iodide Synonym
- Tetra-n-heptylammonium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.70 g/mol | CAS Common Chemistry |
| 537.6990000000003 g/mol | RDKit | |
| 537.699 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 |
| 6.6888 | RDKit | |
| Molar Refractivity | 134.76440000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 537.37704892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 537.70 g/mol. Edit any field — others recompute live.
