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2-Heptadecylimidazole
CAS: 23328-87-2 | C20H38N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23328-87-2
Molecular Formula:
C20H38N2
Molecular Mass:
306.54 g/mol
Names and Synonyms:
2-Heptadecylimidazole
1H-Imidazole, 2-heptadecyl-
Imidazole, 2-heptadecyl-
2-Heptadecyl-1H-imidazole
2-Heptadecylimidazole
2-n-Heptadecylimidazole
Curezol C 17Z
C 17Z
FRX 1020
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCc1ncc[nH]1
InChI:
InChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h18-19H,2-17H2,1H3,(H,21,22)
Key Properties
Melting Point
88 °C
CAS Common Chemistry
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 | 306.54 g/mol | CAS Common Chemistry |
| 306.5379999999999 g/mol | RDKit | |
| 306.303499216 g/mol | RDKit | |
| Canonical SMILES | N=1C=CNC1CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h18-19H,2-17H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=YTWBFUCJVWKCCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 2-Heptadecylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 6.823600000000007 | RDKit |
| Molar Refractivity | 97.22070000000008 | RDKit |
