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

C23H46N2O — CID 174395453

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(CCO)C1=NCCN1
InChIInChI=1S/C23H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-21-26)23-24-19-20-25-23/h22,26H,2-21H2,1H3,(H,24,25)
InChIKeyAIDSGKWDIQFHQK-UHFFFAOYSA-N
MW366.63 g/mol
LogP6.25
Rot. Bonds19

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

3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol (PubChem CID 174395453) has the molecular formula C23H46N2O and a molecular weight of 366.63 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol
PubChem CID174395453
Molecular FormulaC23H46N2O
Molecular Weight366.63 g/mol
Exact Mass366.36
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(CCO)C1=NCCN1
InChIInChI=1S/C23H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-21-26)23-24-19-20-25-23/h22,26H,2-21H2,1H3,(H,24,25)
InChIKeyAIDSGKWDIQFHQK-UHFFFAOYSA-N
XLogP6.25
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.25
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)icosan-1-ol?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol (CID 174395453) is 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol is CCCCCCCCCCCCCCCCCC(CCO)C1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol?
The InChIKey is AIDSGKWDIQFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-21-26)23-24-19-20-25-23/h22,26H,2-21H2,1H3,(H,24,25).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol?
3-(4,5-dihydro-1H-imidazol-2-yl)icosan-1-ol has a molecular weight of 366.63 g/mol, XLogP of 6.25, 19 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)icosan-1-ol is sourced from PubChem (CID 174395453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).