2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole

C40H80N2 — CID 69392439

IUPAC2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCC1N(CCCCCCC)C=CN1CCCCCCCCCCCCC
InChIInChI=1S/C40H80N2/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-29-32-35-40-41(36-33-30-12-9-6-3)38-39-42(40)37-34-31-28-26-24-18-16-14-11-8-5-2/h38-40H,4-37H2,1-3H3
InChIKeyACDANBQSPCJAOA-UHFFFAOYSA-N
MW589.09 g/mol
LogP13.94
Rot. Bonds34

About 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole

2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole (PubChem CID 69392439) has the molecular formula C40H80N2 and a molecular weight of 589.09 g/mol. Its IUPAC name is 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole.

Molecular Properties

Compound Name2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole
PubChem CID69392439
Molecular FormulaC40H80N2
Molecular Weight589.09 g/mol
Exact Mass588.63
IUPAC Name2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCC1N(CCCCCCC)C=CN1CCCCCCCCCCCCC
InChIInChI=1S/C40H80N2/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-29-32-35-40-41(36-33-30-12-9-6-3)38-39-42(40)37-34-31-28-26-24-18-16-14-11-8-5-2/h38-40H,4-37H2,1-3H3
InChIKeyACDANBQSPCJAOA-UHFFFAOYSA-N
XLogP13.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 513.94
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-nonadecyl-2,3-di(tridecyl)-2H-imidazole
CID 69396059
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
1-dodecyl-2-hexyl-3-nonadecyl-2H-imidazole
CID 69390490

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole?
The IUPAC name of 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole (CID 69392439) is 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole.
What is the SMILES notation for 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole?
The canonical SMILES for 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole is CCCCCCCCCCCCCCCCCC1N(CCCCCCC)C=CN1CCCCCCCCCCCCC.
What is the InChIKey of 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole?
The InChIKey is ACDANBQSPCJAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-29-32-35-40-41(36-33-30-12-9-6-3)38-39-42(40)37-34-31-28-26-24-18-16-14-11-8-5-2/h38-40H,4-37H2,1-3H3.
What are the key properties of 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole?
2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole has a molecular weight of 589.09 g/mol, XLogP of 13.94, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-heptyl-3-tridecyl-2H-imidazole is sourced from PubChem (CID 69392439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).