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

C42H80N4 — CID 162062572

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.CCCCCC(C)(C)c1nc(C(C)(C)C)c(C(C)(CC)CC)[nH]1
InChIInChI=1S/2C21H40N2/c2*1-10-13-14-15-20(7,8)18-22-16(19(4,5)6)17(23-18)21(9,11-2)12-3/h2*10-15H2,1-9H3,(H,22,23)
InChIKeyZAAOPQHLJHYSDC-UHFFFAOYSA-N
MW641.13 g/mol
LogP13.29
Rot. Bonds16

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 162062572) has the molecular formula C42H80N4 and a molecular weight of 641.13 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 CID162062572
Molecular FormulaC42H80N4
Molecular Weight641.13 g/mol
Exact Mass640.64
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.CCCCCC(C)(C)c1nc(C(C)(C)C)c(C(C)(CC)CC)[nH]1
InChIInChI=1S/2C21H40N2/c2*1-10-13-14-15-20(7,8)18-22-16(19(4,5)6)17(23-18)21(9,11-2)12-3/h2*10-15H2,1-9H3,(H,22,23)
InChIKeyZAAOPQHLJHYSDC-UHFFFAOYSA-N
XLogP13.29
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.13
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-5-(2-methylbutan-2-yl)-2-(2-methylhexan-2-yl)-1H-imidazole
CID 66723018
5-(2-methylbutan-2-yl)-2,4-bis(2-methylheptan-2-yl)-1H-imidazole
CID 66722905
5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 159059126
4-(2-methylheptan-2-yl)-5-(2-methylhexan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 66723143
2-tert-butyl-4-(2-methylbutan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole
CID 66723586
2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole
CID 89497192
2-tert-butyl-5-(2-methylhexan-2-yl)-4-(2-methylpentan-2-yl)-1H-imidazole
CID 66722943
5-(3-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 66722987
4-(2-methylhexan-2-yl)-2-(3-methylpentan-3-yl)-5-propan-2-yl-1H-imidazole
CID 66723308
2-butan-2-yl-4-tert-butyl-5-(2-methylhexan-2-yl)-1H-imidazole
CID 66723183
2-butyl-5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-1H-imidazole
CID 174693367
5-(3-methylbutan-2-yl)-2-(2-methylpentan-2-yl)-4-(3-methylpentan-3-yl)-1H-imidazole
CID 66723353

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 162062572) 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.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 ZAAOPQHLJHYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H40N2/c2*1-10-13-14-15-20(7,8)18-22-16(19(4,5)6)17(23-18)21(9,11-2)12-3/h2*10-15H2,1-9H3,(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 641.13 g/mol, XLogP of 13.29, 16 rotatable bonds, 2 hydrogen bond donors, and 2 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 162062572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).