2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium

C29H29FNO+ — CID 163866810

About 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium

2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium (PubChem CID 163866810) has the molecular formula C29H29FNO+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium.

Molecular Properties

• Compound Name: 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
• PubChem CID: 163866810
• Molecular Formula: C29H29FNO+
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.22
• IUPAC Name: 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
• SMILES: Cc1ccc2c(CC(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1
• InChI: InChI=1S/C29H29FNO/c1-16(2)11-20-14-26(31(6)25-12-17(3)7-9-22(20)25)28-19(5)18(4)13-24-23-10-8-21(30)15-27(23)32-29(24)28/h7-10,12-16H,11H2,1-6H3/q+1
• InChIKey: JRMREPJYOLAZLS-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	7.49
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-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium?

The IUPAC name of 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium (CID 163866810) is 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium.

What is the SMILES notation for 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium?

The canonical SMILES for 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium is Cc1ccc2c(CC(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.

What is the InChIKey of 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium?

The InChIKey is JRMREPJYOLAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FNO/c1-16(2)11-20-14-26(31(6)25-12-17(3)7-9-22(20)25)28-19(5)18(4)13-24-23-10-8-21(30)15-27(23)32-29(24)28/h7-10,12-16H,11H2,1-6H3/q+1.

What are the key properties of 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium?

2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium has a molecular weight of 426.56 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium is sourced from PubChem (CID 163866810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).