1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole

C41H82N2 — CID 69393612

IUPAC1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCC)C=CN1CCCCCCCCCCCCCC
InChIInChI=1S/C41H82N2/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-29-31-33-36-41-42(37-34-12-9-6-3)39-40-43(41)38-35-32-30-28-26-20-18-16-14-11-8-5-2/h39-41H,4-38H2,1-3H3
InChIKeyCESVICXVPACPQX-UHFFFAOYSA-N
MW603.12 g/mol
LogP14.33
Rot. Bonds35

About 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole

1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole (PubChem CID 69393612) has the molecular formula C41H82N2 and a molecular weight of 603.12 g/mol. Its IUPAC name is 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole.

Molecular Properties

Compound Name1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole
PubChem CID69393612
Molecular FormulaC41H82N2
Molecular Weight603.12 g/mol
Exact Mass602.65
IUPAC Name1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC1N(CCCCCC)C=CN1CCCCCCCCCCCCCC
InChIInChI=1S/C41H82N2/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-29-31-33-36-41-42(37-34-12-9-6-3)39-40-43(41)38-35-32-30-28-26-20-18-16-14-11-8-5-2/h39-41H,4-38H2,1-3H3
InChIKeyCESVICXVPACPQX-UHFFFAOYSA-N
XLogP14.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 514.33
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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole?
The IUPAC name of 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole (CID 69393612) is 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole.
What is the SMILES notation for 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole?
The canonical SMILES for 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole is CCCCCCCCCCCCCCCCCCC1N(CCCCCC)C=CN1CCCCCCCCCCCCCC.
What is the InChIKey of 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole?
The InChIKey is CESVICXVPACPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-29-31-33-36-41-42(37-34-12-9-6-3)39-40-43(41)38-35-32-30-28-26-20-18-16-14-11-8-5-2/h39-41H,4-38H2,1-3H3.
What are the key properties of 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole?
1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole has a molecular weight of 603.12 g/mol, XLogP of 14.33, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-octadecyl-3-tetradecyl-2H-imidazole is sourced from PubChem (CID 69393612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).