5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C₂₉H₂₇FNO+ — CID 123195423

About 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123195423) has the molecular formula C₂₉H₂₇FNO+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
• PubChem CID: 123195423
• Molecular Formula: C₂₉H₂₇FNO+
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.21
• IUPAC Name: 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
• SMILES: Cc1ccc2c(oc3ccccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C
• InChI: InChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-13-25(22)30)21-11-14-26(31(4)17-21)28-19(3)9-12-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1
• InChIKey: FNBSJCLIKQSCIH-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The IUPAC name of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123195423) is 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

What is the SMILES notation for 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The canonical SMILES for 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C.

What is the InChIKey of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The InChIKey is FNBSJCLIKQSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-13-25(22)30)21-11-14-26(31(4)17-21)28-19(3)9-12-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1.

What are the key properties of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 424.54 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123195423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123195423 — identifiers, structure, computed properties (public domain)

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