2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole

C39H78N2O — CID 67786332

IUPAC2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole
SMILESCCCCCCCCCCCCCCCCCCOC(C)N1CCN=C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-42-38(3)41-36-35-40-39(41)34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3
InChIKeyZMHWVURKENIIOM-UHFFFAOYSA-N
MW591.07 g/mol
LogP13.20
Rot. Bonds34

About 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole

2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole (PubChem CID 67786332) has the molecular formula C39H78N2O and a molecular weight of 591.07 g/mol. Its IUPAC name is 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole.

Molecular Properties

Compound Name2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole
PubChem CID67786332
Molecular FormulaC39H78N2O
Molecular Weight591.07 g/mol
Exact Mass590.61
IUPAC Name2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole
SMILESCCCCCCCCCCCCCCCCCCOC(C)N1CCN=C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-42-38(3)41-36-35-40-39(41)34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3
InChIKeyZMHWVURKENIIOM-UHFFFAOYSA-N
XLogP13.20
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-1-propan-2-yl-4,5-dihydroimidazole
CID 19844003
1-(2-decyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 57179033
1-(2-hexadecyl-4,5-dihydroimidazol-1-yl)ethanol;dihydrofluoride
CID 57453852
1-(2-decyl-4,5-dihydroimidazol-1-yl)propan-1-ol
CID 70256872
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328078
1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328122
2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanedioic acid
CID 154332783
1-[2-[(E)-heptadec-11-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323480
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323302
benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)
CID 174166298
1-[2-[(E)-heptadec-12-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328167
N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole?
The IUPAC name of 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole (CID 67786332) is 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole.
What is the SMILES notation for 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole?
The canonical SMILES for 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole is CCCCCCCCCCCCCCCCCCOC(C)N1CCN=C1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole?
The InChIKey is ZMHWVURKENIIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-42-38(3)41-36-35-40-39(41)34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3.
What are the key properties of 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole?
2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole has a molecular weight of 591.07 g/mol, XLogP of 13.20, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole is sourced from PubChem (CID 67786332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).