3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol

C20H40N2O — CID 70396143

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CCO)C1=NCCN1
InChIInChI=1S/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-18-23)20-21-16-17-22-20/h19,23H,2-18H2,1H3,(H,21,22)
InChIKeyOVWPCKAIQCJGKR-UHFFFAOYSA-N
MW324.55 g/mol
LogP5.08
Rot. Bonds16

About 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol

3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol (PubChem CID 70396143) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol
PubChem CID70396143
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CCO)C1=NCCN1
InChIInChI=1S/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-18-23)20-21-16-17-22-20/h19,23H,2-18H2,1H3,(H,21,22)
InChIKeyOVWPCKAIQCJGKR-UHFFFAOYSA-N
XLogP5.08
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol (CID 70396143) is 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol is CCCCCCCCCCCCCCC(CCO)C1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol?
The InChIKey is OVWPCKAIQCJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-18-23)20-21-16-17-22-20/h19,23H,2-18H2,1H3,(H,21,22).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol?
3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol has a molecular weight of 324.55 g/mol, XLogP of 5.08, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)heptadecan-1-ol is sourced from PubChem (CID 70396143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).