1-heptadecyl-2,3-dioctadecyl-2H-imidazole

C56H112N2 — CID 69389469

IUPAC1-heptadecyl-2,3-dioctadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCCCC)C=CN1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112N2/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-56-57(52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)54-55-58(56)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-56H,4-53H2,1-3H3
InChIKeyCRFSTDRRJQCKBF-UHFFFAOYSA-N
MW813.53 g/mol
LogP20.19
Rot. Bonds50

About 1-heptadecyl-2,3-dioctadecyl-2H-imidazole

1-heptadecyl-2,3-dioctadecyl-2H-imidazole (PubChem CID 69389469) has the molecular formula C56H112N2 and a molecular weight of 813.53 g/mol. Its IUPAC name is 1-heptadecyl-2,3-dioctadecyl-2H-imidazole.

Molecular Properties

Compound Name1-heptadecyl-2,3-dioctadecyl-2H-imidazole
PubChem CID69389469
Molecular FormulaC56H112N2
Molecular Weight813.53 g/mol
Exact Mass812.88
IUPAC Name1-heptadecyl-2,3-dioctadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCCCC)C=CN1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112N2/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-56-57(52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)54-55-58(56)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-56H,4-53H2,1-3H3
InChIKeyCRFSTDRRJQCKBF-UHFFFAOYSA-N
XLogP20.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.53
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-heptadecyl-2,3-dioctadecyl-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-nonadecyl-2,3-di(tridecyl)-2H-imidazole
CID 69396059
2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole
CID 69392439
1-dodecyl-3-hexadecyl-2-nonadecyl-2H-imidazole
CID 69395781
2-hexyl-1-nonadecyl-3-pentyl-2H-imidazole
CID 69389120
2-heptyl-1-hexyl-3-undecyl-2H-imidazole
CID 69389908
2-decyl-1-hexyl-3-octyl-2H-imidazole
CID 69390562
1-decyl-2-nonadecyl-3-tetradecyl-2H-imidazole
CID 69393336
2-octyl-1-pentyl-3-tridecyl-2H-imidazole
CID 69392381
2-hexyl-1-tetradecyl-3-undecyl-2H-imidazole
CID 69389447
1-dodecyl-2,3-dioctadecyl-2H-imidazole
CID 69396437
1,3-dihexyl-2-octadecyl-2H-imidazole
CID 69391687
1-hexadecyl-3-pentyl-2-undecyl-2H-imidazole
CID 69391035

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-2,3-dioctadecyl-2H-imidazole?
The IUPAC name of 1-heptadecyl-2,3-dioctadecyl-2H-imidazole (CID 69389469) is 1-heptadecyl-2,3-dioctadecyl-2H-imidazole.
What is the SMILES notation for 1-heptadecyl-2,3-dioctadecyl-2H-imidazole?
The canonical SMILES for 1-heptadecyl-2,3-dioctadecyl-2H-imidazole is CCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCCCC)C=CN1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecyl-2,3-dioctadecyl-2H-imidazole?
The InChIKey is CRFSTDRRJQCKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-56-57(52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)54-55-58(56)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-56H,4-53H2,1-3H3.
What are the key properties of 1-heptadecyl-2,3-dioctadecyl-2H-imidazole?
1-heptadecyl-2,3-dioctadecyl-2H-imidazole has a molecular weight of 813.53 g/mol, XLogP of 20.19, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-2,3-dioctadecyl-2H-imidazole is sourced from PubChem (CID 69389469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).