2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole

C45H72N2 — CID 69398198

IUPAC2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
SMILESCCCCCCCCCCCCCC(c1nccn1CCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C45H72N2/c1-4-6-8-10-12-14-16-18-20-22-30-36-43(45(3,42-34-28-25-29-35-42)40-41-32-26-24-27-33-41)44-46-37-39-47(44)38-31-23-21-19-17-15-13-11-9-7-5-2/h24-29,32-35,37,39,43H,4-23,30-31,36,38,40H2,1-3H3
InChIKeyRULKYLJZBNHAQA-UHFFFAOYSA-N
MW641.08 g/mol
LogP14.18
Rot. Bonds29

About 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole

2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole (PubChem CID 69398198) has the molecular formula C45H72N2 and a molecular weight of 641.08 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
PubChem CID69398198
Molecular FormulaC45H72N2
Molecular Weight641.08 g/mol
Exact Mass640.57
IUPAC Name2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
SMILESCCCCCCCCCCCCCC(c1nccn1CCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C45H72N2/c1-4-6-8-10-12-14-16-18-20-22-30-36-43(45(3,42-34-28-25-29-35-42)40-41-32-26-24-27-33-41)44-46-37-39-47(44)38-31-23-21-19-17-15-13-11-9-7-5-2/h24-29,32-35,37,39,43H,4-23,30-31,36,38,40H2,1-3H3
InChIKeyRULKYLJZBNHAQA-UHFFFAOYSA-N
XLogP14.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 514.18
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-diphenylicosan-3-yl)-1-pentylimidazole
CID 69389553
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-diphenylhexadecan-3-yl)-1-tridecylimidazole?
The IUPAC name of 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole (CID 69398198) is 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole?
The canonical SMILES for 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole is CCCCCCCCCCCCCC(c1nccn1CCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole?
The InChIKey is RULKYLJZBNHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N2/c1-4-6-8-10-12-14-16-18-20-22-30-36-43(45(3,42-34-28-25-29-35-42)40-41-32-26-24-27-33-41)44-46-37-39-47(44)38-31-23-21-19-17-15-13-11-9-7-5-2/h24-29,32-35,37,39,43H,4-23,30-31,36,38,40H2,1-3H3.
What are the key properties of 2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole?
2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole has a molecular weight of 641.08 g/mol, XLogP of 14.18, 29 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-diphenylhexadecan-3-yl)-1-tridecylimidazole is sourced from PubChem (CID 69398198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).