2-(12-icosoxyoctadecyl)-1H-imidazole

C41H80N2O — CID 141072232

IUPAC2-(12-icosoxyoctadecyl)-1H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCCOC(CCCCCC)CCCCCCCCCCCc1ncc[nH]1
InChIInChI=1S/C41H80N2O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-26-29-33-39-44-40(34-30-8-6-4-2)35-31-27-24-21-20-22-25-28-32-36-41-42-37-38-43-41/h37-38,40H,3-36,39H2,1-2H3,(H,42,43)
InChIKeyYFYVPASHFPMPML-UHFFFAOYSA-N
MW617.10 g/mol
LogP14.25
Rot. Bonds37

About 2-(12-icosoxyoctadecyl)-1H-imidazole

2-(12-icosoxyoctadecyl)-1H-imidazole (PubChem CID 141072232) has the molecular formula C41H80N2O and a molecular weight of 617.10 g/mol. Its IUPAC name is 2-(12-icosoxyoctadecyl)-1H-imidazole.

Molecular Properties

Compound Name2-(12-icosoxyoctadecyl)-1H-imidazole
PubChem CID141072232
Molecular FormulaC41H80N2O
Molecular Weight617.10 g/mol
Exact Mass616.63
IUPAC Name2-(12-icosoxyoctadecyl)-1H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCCOC(CCCCCC)CCCCCCCCCCCc1ncc[nH]1
InChIInChI=1S/C41H80N2O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-26-29-33-39-44-40(34-30-8-6-4-2)35-31-27-24-21-20-22-25-28-32-36-41-42-37-38-43-41/h37-38,40H,3-36,39H2,1-2H3,(H,42,43)
InChIKeyYFYVPASHFPMPML-UHFFFAOYSA-N
XLogP14.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 514.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067
2-decyl-1H-imidazole
CID 3089145
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-[6-(4-octoxyphenyl)octyl]-1H-imidazole
CID 57196263
2-(3-pentylnonyl)-1H-imidazole
CID 130279651
2-butyl-1H-imidazole;hydrochloride
CID 141134528
2-hexadecyl-1H-imidazole;urea
CID 174763574
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-(nonoxymethyl)-1H-imidazole
CID 131844206

Frequently Asked Questions

What is the IUPAC name of 2-(12-icosoxyoctadecyl)-1H-imidazole?
The IUPAC name of 2-(12-icosoxyoctadecyl)-1H-imidazole (CID 141072232) is 2-(12-icosoxyoctadecyl)-1H-imidazole.
What is the SMILES notation for 2-(12-icosoxyoctadecyl)-1H-imidazole?
The canonical SMILES for 2-(12-icosoxyoctadecyl)-1H-imidazole is CCCCCCCCCCCCCCCCCCCCOC(CCCCCC)CCCCCCCCCCCc1ncc[nH]1.
What is the InChIKey of 2-(12-icosoxyoctadecyl)-1H-imidazole?
The InChIKey is YFYVPASHFPMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N2O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-26-29-33-39-44-40(34-30-8-6-4-2)35-31-27-24-21-20-22-25-28-32-36-41-42-37-38-43-41/h37-38,40H,3-36,39H2,1-2H3,(H,42,43).
What are the key properties of 2-(12-icosoxyoctadecyl)-1H-imidazole?
2-(12-icosoxyoctadecyl)-1H-imidazole has a molecular weight of 617.10 g/mol, XLogP of 14.25, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-icosoxyoctadecyl)-1H-imidazole is sourced from PubChem (CID 141072232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).