2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium

C22H20F2NO+ — CID 153464606

About 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium

2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 153464606) has the molecular formula C22H20F2NO+ and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
• PubChem CID: 153464606
• Molecular Formula: C22H20F2NO+
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.15
• IUPAC Name: 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
• SMILES: Cc1cc(-c2c(C)cc(F)c3c2oc2c(C)c(F)ccc23)[n+](C)cc1C
• InChI: InChI=1S/C22H20F2NO/c1-11-9-18(25(5)10-13(11)3)19-12(2)8-17(24)20-15-6-7-16(23)14(4)21(15)26-22(19)20/h6-10H,1-5H3/q+1
• InChIKey: RHWFOBATYNBBFS-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.40
LogP ≤ 5	5.59
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 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?

The IUPAC name of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium (CID 153464606) is 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium.

What is the SMILES notation for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?

The canonical SMILES for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)cc(F)c3c2oc2c(C)c(F)ccc23)[n+](C)cc1C.

What is the InChIKey of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?

The InChIKey is RHWFOBATYNBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2NO/c1-11-9-18(25(5)10-13(11)3)19-12(2)8-17(24)20-15-6-7-16(23)14(4)21(15)26-22(19)20/h6-10H,1-5H3/q+1.

What are the key properties of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?

2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium has a molecular weight of 352.40 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 153464606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).