2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole

C26H48N4O — CID 158317883

IUPAC2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole
SMILESCCCCCCCC/C=C\CCCCCCCCC1=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/b10-9-;
InChIKeyGOMJGROEFVQVBH-KVVVOXFISA-N
MW432.70 g/mol
LogP6.29
Rot. Bonds18

About 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole

2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole (PubChem CID 158317883) has the molecular formula C26H48N4O and a molecular weight of 432.70 g/mol. Its IUPAC name is 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole
PubChem CID158317883
Molecular FormulaC26H48N4O
Molecular Weight432.70 g/mol
Exact Mass432.38
IUPAC Name2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole
SMILESCCCCCCCC/C=C\CCCCCCCCC1=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/b10-9-;
InChIKeyGOMJGROEFVQVBH-KVVVOXFISA-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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Related Compounds

(Z,8R)-1-(1H-imidazol-2-yl)heptadec-11-en-8-ol
CID 42604253
1H-Imidazolium, 1-ethyl-2-(8-heptadecen-1-yl)-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 16205235
2-[3-ethyl-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]ethanol
CID 16205236
3-methyl-2-octadec-9-enyl-1H-imidazol-3-ium
CID 53794831
2-(2-Heptadec-2-enylimidazol-1-yl)ethanol
CID 54492493
2-(2-Heptadec-1-enylimidazol-1-yl)ethanol
CID 57069970
2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol
CID 58695094
2-(2-Heptadecyl-4,5-dihydroimidazol-1-yl)ethanol;2-imidazol-1-ylethanol
CID 66793985
1-[2-(1H-imidazol-2-yl)-2-[(Z)-octadec-9-enyl]imidazolidin-1-yl]ethanol
CID 66794067
2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole
CID 66794068
2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride
CID 67100158
2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol
CID 67100159

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole (CID 158317883) is 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole is CCCCCCCC/C=C\CCCCCCCCC1=NCCN1.OCCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole?
The InChIKey is GOMJGROEFVQVBH-KVVVOXFISA-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/b10-9-;.
What are the key properties of 2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole?
2-imidazol-1-ylethanol;2-[(Z)-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-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 158317883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).