1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole

C37H74N2 — CID 69395411

IUPAC1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCCCCC)C=CN1CCCCCCCCCCC
InChIInChI=1S/C37H74N2/c1-4-7-10-13-15-17-18-19-20-21-22-24-26-29-32-37-38(33-30-27-12-9-6-3)35-36-39(37)34-31-28-25-23-16-14-11-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyKBQOHJWDLDBPCG-UHFFFAOYSA-N
MW547.01 g/mol
LogP12.77
Rot. Bonds31

About 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole

1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole (PubChem CID 69395411) has the molecular formula C37H74N2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole.

Molecular Properties

Compound Name1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole
PubChem CID69395411
Molecular FormulaC37H74N2
Molecular Weight547.01 g/mol
Exact Mass546.59
IUPAC Name1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCCCCC)C=CN1CCCCCCCCCCC
InChIInChI=1S/C37H74N2/c1-4-7-10-13-15-17-18-19-20-21-22-24-26-29-32-37-38(33-30-27-12-9-6-3)35-36-39(37)34-31-28-25-23-16-14-11-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyKBQOHJWDLDBPCG-UHFFFAOYSA-N
XLogP12.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-heptyl-2-hexadecyl-3-undecyl-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

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole?
The IUPAC name of 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole (CID 69395411) is 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole.
What is the SMILES notation for 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole?
The canonical SMILES for 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole is CCCCCCCCCCCCCCCCC1N(CCCCCCC)C=CN1CCCCCCCCCCC.
What is the InChIKey of 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole?
The InChIKey is KBQOHJWDLDBPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2/c1-4-7-10-13-15-17-18-19-20-21-22-24-26-29-32-37-38(33-30-27-12-9-6-3)35-36-39(37)34-31-28-25-23-16-14-11-8-5-2/h35-37H,4-34H2,1-3H3.
What are the key properties of 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole?
1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole has a molecular weight of 547.01 g/mol, XLogP of 12.77, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-hexadecyl-3-undecyl-2H-imidazole is sourced from PubChem (CID 69395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).