3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol

C30H52N2O — CID 57110470

IUPAC3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(CCO)(Cc1ccccc1)N1C=NCC1
InChIInChI=1S/C30H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(23-26-33,32-25-24-31-28-32)27-29-20-17-16-18-21-29/h16-18,20-21,28,33H,2-15,19,22-27H2,1H3
InChIKeyMMWWQSSIOWUGSM-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.96
Rot. Bonds21

About 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol

3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol (PubChem CID 57110470) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol.

Molecular Properties

Compound Name3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol
PubChem CID57110470
Molecular FormulaC30H52N2O
Molecular Weight456.76 g/mol
Exact Mass456.41
IUPAC Name3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(CCO)(Cc1ccccc1)N1C=NCC1
InChIInChI=1S/C30H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(23-26-33,32-25-24-31-28-32)27-29-20-17-16-18-21-29/h16-18,20-21,28,33H,2-15,19,22-27H2,1H3
InChIKeyMMWWQSSIOWUGSM-UHFFFAOYSA-N
XLogP7.96
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride
CID 173004989
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2,2-dibenzyltetradecanoic acid
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3-(benzylamino)-3-undecylpentane-1,5-diol
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[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
3-benzyl-3-decyltridecan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol?
The IUPAC name of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol (CID 57110470) is 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol.
What is the SMILES notation for 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol?
The canonical SMILES for 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol is CCCCCCCCCCCCCCCCCC(CCO)(Cc1ccccc1)N1C=NCC1.
What is the InChIKey of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol?
The InChIKey is MMWWQSSIOWUGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(23-26-33,32-25-24-31-28-32)27-29-20-17-16-18-21-29/h16-18,20-21,28,33H,2-15,19,22-27H2,1H3.
What are the key properties of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol?
3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol has a molecular weight of 456.76 g/mol, XLogP of 7.96, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol is sourced from PubChem (CID 57110470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).