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Tetrapentylammonium Iodide
CAS: 2498-20-6 | C20H44IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2498-20-6
Molecular Formula:
C20H44IN
Molecular Mass:
425.48 g/mol
Names and Synonyms:
Tetrapentylammonium Iodide
1-Pentanaminium, N,N,N-tripentyl-, iodide (1:1)
Tetrapentylammonium iodide
1-Pentanaminium, N,N,N-tripentyl-, iodide
Tetraamylammonium iodide
Tetra-n-pentylammonium iodide
Tetra-n-amylammonium iodide
Ammonium, tetrapentyl-, iodide
Identifiers:
SMILES:
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]
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
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 | 425.48 g/mol | CAS Common Chemistry |
| 425.483 g/mol | RDKit | |
| 425.25184840799994 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 |
| Molar Refractivity | 97.8284000000001 | RDKit |
