1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole

C31H54N2 — CID 69389183

IUPAC1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCCC)C=CN1Cc1ccccc1
InChIInChI=1S/C31H54N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-31-32(26-22-6-4-2)27-28-33(31)29-30-23-19-18-20-24-30/h18-20,23-24,27-28,31H,3-17,21-22,25-26,29H2,1-2H3
InChIKeyBZEQJJBIRWLXFM-UHFFFAOYSA-N
MW454.79 g/mol
LogP9.66
Rot. Bonds21

About 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole

1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole (PubChem CID 69389183) has the molecular formula C31H54N2 and a molecular weight of 454.79 g/mol. Its IUPAC name is 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole.

Molecular Properties

Compound Name1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole
PubChem CID69389183
Molecular FormulaC31H54N2
Molecular Weight454.79 g/mol
Exact Mass454.43
IUPAC Name1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCCC)C=CN1Cc1ccccc1
InChIInChI=1S/C31H54N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-31-32(26-22-6-4-2)27-28-33(31)29-30-23-19-18-20-24-30/h18-20,23-24,27-28,31H,3-17,21-22,25-26,29H2,1-2H3
InChIKeyBZEQJJBIRWLXFM-UHFFFAOYSA-N
XLogP9.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-pentadecyl-3-tridecyl-2H-imidazole
CID 69392312
1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
CID 69396806
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-3-decyl-2-pentyl-2H-imidazole
CID 69395313
1-benzyl-3-hexyl-2-undecyl-2H-imidazole
CID 69393351
1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
CID 69388432
1-benzyl-3-butyl-2-undecyl-2H-imidazole
CID 69388248
1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
CID 69389431
1-benzyl-2-butyl-3-nonadecyl-2H-imidazole
CID 69397279
1-benzyl-2-ethyl-3-nonyl-2H-imidazole
CID 69394728
1-benzyl-2-ethyl-3-hexadecyl-2H-imidazole
CID 69390745

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole?
The IUPAC name of 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole (CID 69389183) is 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole.
What is the SMILES notation for 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole?
The canonical SMILES for 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole is CCCCCCCCCCCCCCCCC1N(CCCCC)C=CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole?
The InChIKey is BZEQJJBIRWLXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-31-32(26-22-6-4-2)27-28-33(31)29-30-23-19-18-20-24-30/h18-20,23-24,27-28,31H,3-17,21-22,25-26,29H2,1-2H3.
What are the key properties of 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole?
1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole has a molecular weight of 454.79 g/mol, XLogP of 9.66, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole is sourced from PubChem (CID 69389183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).