2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole

C26H48N4O — CID 66794068

IUPAC2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCC=CCCCCCCCCC1=NCCN1.OCCn1ccnc1
InChIInChI=1S/C21H40N2.C5H8N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21;8-4-3-7-2-1-6-5-7/h9-10H,2-8,11-20H2,1H3,(H,22,23);1-2,5,8H,3-4H2
InChIKeyGOMJGROEFVQVBH-UHFFFAOYSA-N
MW432.70 g/mol
LogP6.29
Rot. Bonds18

About 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole

2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole (PubChem CID 66794068) has the molecular formula C26H48N4O and a molecular weight of 432.70 g/mol. Its IUPAC name is 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole
PubChem CID66794068
Molecular FormulaC26H48N4O
Molecular Weight432.70 g/mol
Exact Mass432.38
IUPAC Name2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCC=CCCCCCCCCC1=NCCN1.OCCn1ccnc1
InChIInChI=1S/C21H40N2.C5H8N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21;8-4-3-7-2-1-6-5-7/h9-10H,2-8,11-20H2,1H3,(H,22,23);1-2,5,8H,3-4H2
InChIKeyGOMJGROEFVQVBH-UHFFFAOYSA-N
XLogP6.29
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole (CID 66794068) is 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole is CCCCCCCCC=CCCCCCCCCC1=NCCN1.OCCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole?
The InChIKey is GOMJGROEFVQVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2.C5H8N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21;8-4-3-7-2-1-6-5-7/h9-10H,2-8,11-20H2,1H3,(H,22,23);1-2,5,8H,3-4H2.
What are the key properties of 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole?
2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole has a molecular weight of 432.70 g/mol, XLogP of 6.29, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 66794068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).