2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole

C51H84N2 — CID 69395580

IUPAC2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
SMILESCCCCCCCCCCCCCCCCCCn1ccnc1C(CCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C51H84N2/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-37-44-53-45-43-52-50(53)49(42-36-28-26-24-22-17-15-13-11-9-7-5-2)51(3,48-40-34-31-35-41-48)46-47-38-32-30-33-39-47/h30-35,38-41,43,45,49H,4-29,36-37,42,44,46H2,1-3H3
InChIKeyJPVDZPGXOGBVKA-UHFFFAOYSA-N
MW725.25 g/mol
LogP16.52
Rot. Bonds35

About 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole

2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole (PubChem CID 69395580) has the molecular formula C51H84N2 and a molecular weight of 725.25 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
PubChem CID69395580
Molecular FormulaC51H84N2
Molecular Weight725.25 g/mol
Exact Mass724.66
IUPAC Name2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
SMILESCCCCCCCCCCCCCCCCCCn1ccnc1C(CCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C51H84N2/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-37-44-53-45-43-52-50(53)49(42-36-28-26-24-22-17-15-13-11-9-7-5-2)51(3,48-40-34-31-35-41-48)46-47-38-32-30-33-39-47/h30-35,38-41,43,45,49H,4-29,36-37,42,44,46H2,1-3H3
InChIKeyJPVDZPGXOGBVKA-UHFFFAOYSA-N
XLogP16.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.25
LogP ≤ 516.52
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-diphenylhexadecan-3-yl)-1-tridecylimidazole
CID 69398198
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-diphenylheptadecan-3-yl)-1-octadecylimidazole?
The IUPAC name of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole (CID 69395580) is 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole?
The canonical SMILES for 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole is CCCCCCCCCCCCCCCCCCn1ccnc1C(CCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole?
The InChIKey is JPVDZPGXOGBVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84N2/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-37-44-53-45-43-52-50(53)49(42-36-28-26-24-22-17-15-13-11-9-7-5-2)51(3,48-40-34-31-35-41-48)46-47-38-32-30-33-39-47/h30-35,38-41,43,45,49H,4-29,36-37,42,44,46H2,1-3H3.
What are the key properties of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole?
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole has a molecular weight of 725.25 g/mol, XLogP of 16.52, 35 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-diphenylheptadecan-3-yl)-1-octadecylimidazole is sourced from PubChem (CID 69395580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).