2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole

C41H64N2 — CID 69389553

IUPAC2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole
SMILESCCCCCCCCCCCCCCCCCC(c1nccn1CCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C41H64N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-26-32-39(40-42-33-35-43(40)34-27-7-5-2)41(3,38-30-24-21-25-31-38)36-37-28-22-20-23-29-37/h20-25,28-31,33,35,39H,4-19,26-27,32,34,36H2,1-3H3
InChIKeyGTRVBUVELILVOB-UHFFFAOYSA-N
MW584.98 g/mol
LogP12.62
Rot. Bonds25

About 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole

2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole (PubChem CID 69389553) has the molecular formula C41H64N2 and a molecular weight of 584.98 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole
PubChem CID69389553
Molecular FormulaC41H64N2
Molecular Weight584.98 g/mol
Exact Mass584.51
IUPAC Name2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole
SMILESCCCCCCCCCCCCCCCCCC(c1nccn1CCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C41H64N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-26-32-39(40-42-33-35-43(40)34-27-7-5-2)41(3,38-30-24-21-25-31-38)36-37-28-22-20-23-29-37/h20-25,28-31,33,35,39H,4-19,26-27,32,34,36H2,1-3H3
InChIKeyGTRVBUVELILVOB-UHFFFAOYSA-N
XLogP12.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.98
LogP ≤ 512.62
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

2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-nonylimidazole
CID 69394767
2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
CID 69393145
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-tridecylimidazole
CID 69395057
1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
CID 69394432
1-hexyl-2-(2-methyl-1,2-diphenylnonan-3-yl)imidazole
CID 69393943
2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
CID 69393726
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
CID 69395580
2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
CID 69398198
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-1-pentylimidazole
CID 69390029
1-hexyl-2-(2-methyl-1,2-diphenyloctan-3-yl)imidazole
CID 69386928
1-dodecyl-2-(2-methyl-1,2-diphenyltridecan-3-yl)imidazole
CID 69396235
2-(2-methyl-1,2-diphenyltridecan-3-yl)-1-pentylimidazole
CID 69396390

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole?
The IUPAC name of 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole (CID 69389553) is 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole?
The canonical SMILES for 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole is CCCCCCCCCCCCCCCCCC(c1nccn1CCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole?
The InChIKey is GTRVBUVELILVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-26-32-39(40-42-33-35-43(40)34-27-7-5-2)41(3,38-30-24-21-25-31-38)36-37-28-22-20-23-29-37/h20-25,28-31,33,35,39H,4-19,26-27,32,34,36H2,1-3H3.
What are the key properties of 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole?
2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole has a molecular weight of 584.98 g/mol, XLogP of 12.62, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole is sourced from PubChem (CID 69389553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).