2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole

C13H20N4 — CID 123962223

IUPAC2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole
SMILESc1c[nH]c(CCCCCCCc2ncc[nH]2)n1
InChIInChI=1S/C13H20N4/c1(2-4-6-12-14-8-9-15-12)3-5-7-13-16-10-11-17-13/h8-11H,1-7H2,(H,14,15)(H,16,17)
InChIKeyPQUCRMHBFLOJIM-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.87
Rot. Bonds8

About 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole

2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole (PubChem CID 123962223) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole.

Molecular Properties

Compound Name2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole
PubChem CID123962223
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole
SMILESc1c[nH]c(CCCCCCCc2ncc[nH]2)n1
InChIInChI=1S/C13H20N4/c1(2-4-6-12-14-8-9-15-12)3-5-7-13-16-10-11-17-13/h8-11H,1-7H2,(H,14,15)(H,16,17)
InChIKeyPQUCRMHBFLOJIM-UHFFFAOYSA-N
XLogP2.87
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole?
The IUPAC name of 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole (CID 123962223) is 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole.
What is the SMILES notation for 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole?
The canonical SMILES for 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole is c1c[nH]c(CCCCCCCc2ncc[nH]2)n1.
What is the InChIKey of 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole?
The InChIKey is PQUCRMHBFLOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1(2-4-6-12-14-8-9-15-12)3-5-7-13-16-10-11-17-13/h8-11H,1-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole?
2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole has a molecular weight of 232.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-imidazol-2-yl)heptyl]-1H-imidazole is sourced from PubChem (CID 123962223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).