2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole

C21H40N2 — CID 89497192

IUPAC2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole
SMILESCCCCCC(C)(C)c1nc(C(C)(C)CCCC)c(CCC)[nH]1
InChIInChI=1S/C21H40N2/c1-8-11-13-16-21(6,7)19-22-17(14-10-3)18(23-19)20(4,5)15-12-9-2/h8-16H2,1-7H3,(H,22,23)
InChIKeyGTNVNMSUDGOAPH-UHFFFAOYSA-N
MW320.57 g/mol
LogP6.69
Rot. Bonds11

About 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole

2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole (PubChem CID 89497192) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole.

Molecular Properties

Compound Name2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole
PubChem CID89497192
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole
SMILESCCCCCC(C)(C)c1nc(C(C)(C)CCCC)c(CCC)[nH]1
InChIInChI=1S/C21H40N2/c1-8-11-13-16-21(6,7)19-22-17(14-10-3)18(23-19)20(4,5)15-12-9-2/h8-16H2,1-7H3,(H,22,23)
InChIKeyGTNVNMSUDGOAPH-UHFFFAOYSA-N
XLogP6.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.69
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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Related Compounds

5-(2-methylbutan-2-yl)-2,4-bis(2-methylheptan-2-yl)-1H-imidazole
CID 66722905
4-tert-butyl-2-(2-methylheptan-2-yl)-5-(3-methylpentan-3-yl)-1H-imidazole
CID 162062572
4-(2-methylheptan-2-yl)-5-(2-methylhexan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 66723143
4-tert-butyl-5-(2-methylbutan-2-yl)-2-(2-methylhexan-2-yl)-1H-imidazole
CID 66723018
5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-2-(3-methylpentan-3-yl)-1H-imidazole
CID 159059126
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-tert-butyl-5-(2-methylhexan-2-yl)-4-(2-methylpentan-2-yl)-1H-imidazole
CID 66722943
2-(2-methylbutan-2-yl)-4,5-dipropyl-1H-imidazole
CID 68752618
2-butyl-5-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)-1H-imidazole
CID 174693367
2,4-bis(2-methylpentan-2-yl)-5-pentan-2-yl-1H-imidazole
CID 66723300
2,5-bis(3-methylbutan-2-yl)-4-(2-methylhexan-2-yl)-1H-imidazole
CID 66723113

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole?
The IUPAC name of 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole (CID 89497192) is 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole.
What is the SMILES notation for 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole?
The canonical SMILES for 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole is CCCCCC(C)(C)c1nc(C(C)(C)CCCC)c(CCC)[nH]1.
What is the InChIKey of 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole?
The InChIKey is GTNVNMSUDGOAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-8-11-13-16-21(6,7)19-22-17(14-10-3)18(23-19)20(4,5)15-12-9-2/h8-16H2,1-7H3,(H,22,23).
What are the key properties of 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole?
2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole has a molecular weight of 320.57 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylheptan-2-yl)-4-(2-methylhexan-2-yl)-5-propyl-1H-imidazole is sourced from PubChem (CID 89497192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).