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

C53H88N2 — CID 69393145

IUPAC2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
SMILESCCCCCCCCCCCCCCCCCCn1ccnc1C(CCCCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C53H88N2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-39-46-55-47-45-54-52(55)51(44-38-30-28-26-24-22-19-17-15-13-11-9-7-5-2)53(3,50-42-36-33-37-43-50)48-49-40-34-32-35-41-49/h32-37,40-43,45,47,51H,4-31,38-39,44,46,48H2,1-3H3
InChIKeyTTZIJQOCZKPMBB-UHFFFAOYSA-N
MW753.30 g/mol
LogP17.30
Rot. Bonds37

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

2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole (PubChem CID 69393145) has the molecular formula C53H88N2 and a molecular weight of 753.30 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
PubChem CID69393145
Molecular FormulaC53H88N2
Molecular Weight753.30 g/mol
Exact Mass752.69
IUPAC Name2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
SMILESCCCCCCCCCCCCCCCCCCn1ccnc1C(CCCCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C53H88N2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-39-46-55-47-45-54-52(55)51(44-38-30-28-26-24-22-19-17-15-13-11-9-7-5-2)53(3,50-42-36-33-37-43-50)48-49-40-34-32-35-41-49/h32-37,40-43,45,47,51H,4-31,38-39,44,46,48H2,1-3H3
InChIKeyTTZIJQOCZKPMBB-UHFFFAOYSA-N
XLogP17.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.30
LogP ≤ 517.30
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-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-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-diphenylnonadecan-3-yl)-1-octadecylimidazole?
The IUPAC name of 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole (CID 69393145) is 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole?
The canonical SMILES for 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole is CCCCCCCCCCCCCCCCCCn1ccnc1C(CCCCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole?
The InChIKey is TTZIJQOCZKPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88N2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-39-46-55-47-45-54-52(55)51(44-38-30-28-26-24-22-19-17-15-13-11-9-7-5-2)53(3,50-42-36-33-37-43-50)48-49-40-34-32-35-41-49/h32-37,40-43,45,47,51H,4-31,38-39,44,46,48H2,1-3H3.
What are the key properties of 2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole?
2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole has a molecular weight of 753.30 g/mol, XLogP of 17.30, 37 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-diphenylnonadecan-3-yl)-1-octadecylimidazole is sourced from PubChem (CID 69393145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).