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Molecule
2-(8-Heptadecen-1-Yl)-4,5-Dihydro-1H-Imidazole-1-Ethanol
CAS: 95-38-5 · C22H42N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-38-5
- Molecular Formula
- C22H42N2O
- Molecular Mass
- 350.59 g/mol
Identifiers
CAS Registry Number
95-38-5
SMILES
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
InChI Key
WGTDLPBPQKAPMN-UHFFFAOYSA-N
InChI
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3
Names and Synonyms
- 2-(8-Heptadecen-1-Yl)-4,5-Dihydro-1H-Imidazole-1-Ethanol Systematic Name
- 1H-Imidazole-1-ethanol, 2-(8-heptadecen-1-yl)-4,5-dihydro- Synonym
- 2-Imidazoline-1-ethanol, 2-(8-heptadecenyl)- Synonym
- 1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro- Synonym
- 2-(8-Heptadecen-1-yl)-4,5-dihydro-1H-imidazole-1-ethanol Synonym
- Amine 220 Synonym
- 2-(8-Heptadecenyl)-2-imidazoline-1-ethanol Synonym
- 1-(2-Hydroxyethyl)-2-heptadecenyl-2-imidazoline Synonym
- Nalcamine G 13 Synonym
- UCL 5410 Synonym
- NSC 231649 Synonym
- Amino O Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.59 g/mol | CAS Common Chemistry |
| 350.59100000000007 g/mol | RDKit | |
| 350.591 g/mol | RDKit | |
| Canonical SMILES | OCCN1C(=NCC1)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGTDLPBPQKAPMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(8-Heptadecen-1-yl)-4,5-dihydro-1H-imidazole-1-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 5.730300000000007 | RDKit |
| 5.7303 | RDKit | |
| Molar Refractivity | 110.41280000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8636 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 350.32971396399995 g/mol | RDKit |
| Boiling Point | 230-240 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 350.59 g/mol. Edit any field — others recompute live.
