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

C39H70N2 — CID 69388432

IUPAC1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(Cc2ccccc2)C1CCCCCCCCCCCCC
InChIInChI=1S/C39H70N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30-34-40-35-36-41(37-38-31-27-26-28-32-38)39(40)33-29-24-22-20-18-14-12-10-8-6-4-2/h26-28,31-32,35-36,39H,3-25,29-30,33-34,37H2,1-2H3
InChIKeyLXIXAYISIDUVTH-UHFFFAOYSA-N
MW567.00 g/mol
LogP12.78
Rot. Bonds29

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

1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole (PubChem CID 69388432) has the molecular formula C39H70N2 and a molecular weight of 567.00 g/mol. Its IUPAC name is 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole.

Molecular Properties

Compound Name1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
PubChem CID69388432
Molecular FormulaC39H70N2
Molecular Weight567.00 g/mol
Exact Mass566.55
IUPAC Name1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(Cc2ccccc2)C1CCCCCCCCCCCCC
InChIInChI=1S/C39H70N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30-34-40-35-36-41(37-38-31-27-26-28-32-38)39(40)33-29-24-22-20-18-14-12-10-8-6-4-2/h26-28,31-32,35-36,39H,3-25,29-30,33-34,37H2,1-2H3
InChIKeyLXIXAYISIDUVTH-UHFFFAOYSA-N
XLogP12.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2-hexadecyl-3-pentyl-2H-imidazole
CID 69389183
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-3-hexadecyl-2-tridecyl-2H-imidazole?
The IUPAC name of 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole (CID 69388432) is 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole.
What is the SMILES notation for 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole?
The canonical SMILES for 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole is CCCCCCCCCCCCCCCCN1C=CN(Cc2ccccc2)C1CCCCCCCCCCCCC.
What is the InChIKey of 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole?
The InChIKey is LXIXAYISIDUVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30-34-40-35-36-41(37-38-31-27-26-28-32-38)39(40)33-29-24-22-20-18-14-12-10-8-6-4-2/h26-28,31-32,35-36,39H,3-25,29-30,33-34,37H2,1-2H3.
What are the key properties of 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole?
1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole has a molecular weight of 567.00 g/mol, XLogP of 12.78, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole is sourced from PubChem (CID 69388432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).