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

C44H84N4 — CID 159059126

IUPAC5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
SMILESCCCCCC(C)(C)c1nc(C(C)(CC)CC)[nH]c1C(C)(C)CC.CCCCCC(C)(C)c1nc(C(C)(CC)CC)[nH]c1C(C)(C)CC
InChIInChI=1S/2C22H42N2/c2*1-10-14-15-16-21(7,8)18-17(20(5,6)11-2)23-19(24-18)22(9,12-3)13-4/h2*10-16H2,1-9H3,(H,23,24)
InChIKeyJYFUVKYFXSPHIH-UHFFFAOYSA-N
MW669.18 g/mol
LogP14.07
Rot. Bonds20

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

5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole (PubChem CID 159059126) has the molecular formula C44H84N4 and a molecular weight of 669.18 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
PubChem CID159059126
Molecular FormulaC44H84N4
Molecular Weight669.18 g/mol
Exact Mass668.67
IUPAC Name5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
SMILESCCCCCC(C)(C)c1nc(C(C)(CC)CC)[nH]c1C(C)(C)CC.CCCCCC(C)(C)c1nc(C(C)(CC)CC)[nH]c1C(C)(C)CC
InChIInChI=1S/2C22H42N2/c2*1-10-14-15-16-21(7,8)18-17(20(5,6)11-2)23-19(24-18)22(9,12-3)13-4/h2*10-16H2,1-9H3,(H,23,24)
InChIKeyJYFUVKYFXSPHIH-UHFFFAOYSA-N
XLogP14.07
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 514.07
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-(2-methylheptan-2-yl)-5-(2-methylhexan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 66723143
5-(2-methylbutan-2-yl)-2,4-bis(2-methylheptan-2-yl)-1H-imidazole
CID 66722905
2-butyl-5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-1H-imidazole
CID 174693367
4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole
CID 162062572
4-tert-butyl-5-(2-methylbutan-2-yl)-2-(2-methylhexan-2-yl)-1H-imidazole
CID 66723018
5-(3-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 66722987
2-tert-butyl-5-(2-methylhexan-2-yl)-4-(2-methylpentan-2-yl)-1H-imidazole
CID 66722943
4-(2-methylhexan-2-yl)-2-(3-methylpentan-3-yl)-5-propan-2-yl-1H-imidazole
CID 66723308
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
4,5-bis(2-methylpentan-2-yl)-2-propan-2-yl-1H-imidazole
CID 66723647
2-butan-2-yl-4-tert-butyl-5-(2-methylhexan-2-yl)-1H-imidazole
CID 66723183

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole?
The IUPAC name of 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole (CID 159059126) is 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole?
The canonical SMILES for 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole is CCCCCC(C)(C)c1nc(C(C)(CC)CC)[nH]c1C(C)(C)CC.CCCCCC(C)(C)c1nc(C(C)(CC)CC)[nH]c1C(C)(C)CC.
What is the InChIKey of 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole?
The InChIKey is JYFUVKYFXSPHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H42N2/c2*1-10-14-15-16-21(7,8)18-17(20(5,6)11-2)23-19(24-18)22(9,12-3)13-4/h2*10-16H2,1-9H3,(H,23,24).
What are the key properties of 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole?
5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole has a molecular weight of 669.18 g/mol, XLogP of 14.07, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole is sourced from PubChem (CID 159059126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).