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Molecule
2-Heptadecylimidazole
CAS: 23328-87-2 · C20H38N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23328-87-2
- Molecular Formula
- C20H38N2
- Molecular Mass
- 306.54 g/mol
Identifiers
CAS Registry Number
23328-87-2
SMILES
CCCCCCCCCCCCCCCCCc1ncc[nH]1
InChI Key
YTWBFUCJVWKCCK-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Heptadecylimidazole Systematic Name
- 1H-Imidazole, 2-heptadecyl- Synonym
- Imidazole, 2-heptadecyl- Synonym
- 2-Heptadecyl-1H-imidazole Synonym
- 2-Heptadecylimidazole Synonym
- 2-n-Heptadecylimidazole Synonym
- Curezol C 17Z Synonym
- C 17Z Synonym
- FRX 1020 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.54 g/mol | CAS Common Chemistry |
| 306.5379999999999 g/mol | RDKit | |
| 306.538 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 |
| 6.8236 | RDKit | |
| 6.43 | chempirical lib | |
| Molar Refractivity | 97.22070000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 306.303499216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 306.54 g/mol. Edit any field — others recompute live.
