5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole

C22H44N2 — CID 70405988

IUPAC5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole
SMILESCCCCCCCCCCCC1=NCC(C(C)(C)C)(C(C)(C)C)N1
InChIInChI=1S/C22H44N2/c1-8-9-10-11-12-13-14-15-16-17-19-23-18-22(24-19,20(2,3)4)21(5,6)7/h8-18H2,1-7H3,(H,23,24)
InChIKeyVGCCQLRDFSOKGA-UHFFFAOYSA-N
MW336.61 g/mol
LogP6.74
Rot. Bonds10

About 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole

5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole (PubChem CID 70405988) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole.

Molecular Properties

Compound Name5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole
PubChem CID70405988
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole
SMILESCCCCCCCCCCCC1=NCC(C(C)(C)C)(C(C)(C)C)N1
InChIInChI=1S/C22H44N2/c1-8-9-10-11-12-13-14-15-16-17-19-23-18-22(24-19,20(2,3)4)21(5,6)7/h8-18H2,1-7H3,(H,23,24)
InChIKeyVGCCQLRDFSOKGA-UHFFFAOYSA-N
XLogP6.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole?
The IUPAC name of 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole (CID 70405988) is 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole.
What is the SMILES notation for 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole?
The canonical SMILES for 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole is CCCCCCCCCCCC1=NCC(C(C)(C)C)(C(C)(C)C)N1.
What is the InChIKey of 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole?
The InChIKey is VGCCQLRDFSOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2/c1-8-9-10-11-12-13-14-15-16-17-19-23-18-22(24-19,20(2,3)4)21(5,6)7/h8-18H2,1-7H3,(H,23,24).
What are the key properties of 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole?
5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole has a molecular weight of 336.61 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-ditert-butyl-2-undecyl-1,4-dihydroimidazole is sourced from PubChem (CID 70405988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).