1-hexadecyl-3-octadecyl-2H-imidazole

C37H74N2 — CID 68970156

IUPAC1-hexadecyl-3-octadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C37H74N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-36-35-38(37-39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37H2,1-2H3
InChIKeyZEUUZAKRDMUXAL-UHFFFAOYSA-N
MW547.01 g/mol
LogP12.78
Rot. Bonds32

About 1-hexadecyl-3-octadecyl-2H-imidazole

1-hexadecyl-3-octadecyl-2H-imidazole (PubChem CID 68970156) has the molecular formula C37H74N2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 1-hexadecyl-3-octadecyl-2H-imidazole.

Molecular Properties

Compound Name1-hexadecyl-3-octadecyl-2H-imidazole
PubChem CID68970156
Molecular FormulaC37H74N2
Molecular Weight547.01 g/mol
Exact Mass546.59
IUPAC Name1-hexadecyl-3-octadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C37H74N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-36-35-38(37-39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37H2,1-2H3
InChIKeyZEUUZAKRDMUXAL-UHFFFAOYSA-N
XLogP12.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 512.78
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-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
1-decyl-3-ethyl-2H-imidazole
CID 19864130
1-hexyl-3-propyl-2H-imidazole;hydroiodide
CID 173007691
1-ethyl-3-hexyl-2H-imidazole;hydrobromide
CID 173078365
1-ethyl-3-octyl-2H-imidazole;hydroiodide
CID 173446352

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-octadecyl-2H-imidazole?
The IUPAC name of 1-hexadecyl-3-octadecyl-2H-imidazole (CID 68970156) is 1-hexadecyl-3-octadecyl-2H-imidazole.
What is the SMILES notation for 1-hexadecyl-3-octadecyl-2H-imidazole?
The canonical SMILES for 1-hexadecyl-3-octadecyl-2H-imidazole is CCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCCCCCC)C1.
What is the InChIKey of 1-hexadecyl-3-octadecyl-2H-imidazole?
The InChIKey is ZEUUZAKRDMUXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-36-35-38(37-39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37H2,1-2H3.
What are the key properties of 1-hexadecyl-3-octadecyl-2H-imidazole?
1-hexadecyl-3-octadecyl-2H-imidazole has a molecular weight of 547.01 g/mol, XLogP of 12.78, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-octadecyl-2H-imidazole is sourced from PubChem (CID 68970156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).