2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole

C25H48N2 — CID 5354706

IUPAC2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
SMILESCCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CN1C(C)C
InChIInChI=1S/C25H48N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(4,5)22-27(24)23(2)3/h13-14,23H,6-12,15-22H2,1-5H3/b14-13+
InChIKeyQKZQHDILYLURDR-BUHFOSPRSA-N
MW376.67 g/mol
LogP7.93
Rot. Bonds16

About 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole

2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole (PubChem CID 5354706) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole.

Molecular Properties

Compound Name2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
PubChem CID5354706
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
SMILESCCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CN1C(C)C
InChIInChI=1S/C25H48N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(4,5)22-27(24)23(2)3/h13-14,23H,6-12,15-22H2,1-5H3/b14-13+
InChIKeyQKZQHDILYLURDR-BUHFOSPRSA-N
XLogP7.93
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
The IUPAC name of 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole (CID 5354706) is 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole.
What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
The canonical SMILES for 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole is CCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CN1C(C)C.
What is the InChIKey of 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
The InChIKey is QKZQHDILYLURDR-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H48N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(4,5)22-27(24)23(2)3/h13-14,23H,6-12,15-22H2,1-5H3/b14-13+.
What are the key properties of 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole?
2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole has a molecular weight of 376.67 g/mol, XLogP of 7.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole is sourced from PubChem (CID 5354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).