4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole

C21H40N2 — CID 66722887

IUPAC4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole
SMILESCCCCCC(C)(C)c1nc(C(C)(C)C)c(C(C)(CC)CC)[nH]1
InChIInChI=1S/C21H40N2/c1-10-13-14-15-20(7,8)18-22-16(19(4,5)6)17(23-18)21(9,11-2)12-3/h10-15H2,1-9H3,(H,22,23)
InChIKeyLFLNCPAGPKBCMK-UHFFFAOYSA-N
MW320.57 g/mol
LogP6.64
Rot. Bonds8

About 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole

4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole (PubChem CID 66722887) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole
PubChem CID66722887
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole
SMILESCCCCCC(C)(C)c1nc(C(C)(C)C)c(C(C)(CC)CC)[nH]1
InChIInChI=1S/C21H40N2/c1-10-13-14-15-20(7,8)18-22-16(19(4,5)6)17(23-18)21(9,11-2)12-3/h10-15H2,1-9H3,(H,22,23)
InChIKeyLFLNCPAGPKBCMK-UHFFFAOYSA-N
XLogP6.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole?
The IUPAC name of 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole (CID 66722887) is 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole.
What is the SMILES notation for 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole?
The canonical SMILES for 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole is CCCCCC(C)(C)c1nc(C(C)(C)C)c(C(C)(CC)CC)[nH]1.
What is the InChIKey of 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole?
The InChIKey is LFLNCPAGPKBCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-10-13-14-15-20(7,8)18-22-16(19(4,5)6)17(23-18)21(9,11-2)12-3/h10-15H2,1-9H3,(H,22,23).
What are the key properties of 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole?
4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole has a molecular weight of 320.57 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole is sourced from PubChem (CID 66722887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).