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Molecule
Tetrapentylammonium Iodide
CAS: 2498-20-6 · C20H44IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2498-20-6
- Molecular Formula
- C20H44IN
- Molecular Mass
- 425.48 g/mol
Identifiers
CAS Registry Number
2498-20-6
SMILES
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]
InChI Key
FBLZDUAOBOMSNZ-UHFFFAOYSA-M
InChI
InChI=1S/C20H44N.HI/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tetrapentylammonium Iodide Common Name
- 1-Pentanaminium, N,N,N-tripentyl-, iodide (1:1) Synonym
- Tetrapentylammonium iodide Synonym
- 1-Pentanaminium, N,N,N-tripentyl-, iodide Synonym
- Tetraamylammonium iodide Synonym
- Tetra-n-pentylammonium iodide Synonym
- Tetra-n-amylammonium iodide Synonym
- Ammonium, tetrapentyl-, iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.48 g/mol | CAS Common Chemistry |
| 425.483 g/mol | RDKit | |
| Canonical SMILES | [I-].CCCCC[N+](CCCCC)(CCCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H44N.HI/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBLZDUAOBOMSNZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetrapentylammonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5680000000000023 | RDKit |
| 3.568 | RDKit | |
| Molar Refractivity | 97.8284000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 425.25184840799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 425.48 g/mol. Edit any field — others recompute live.
