8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

C24H27N2O+ — CID 123402298

About 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 123402298) has the molecular formula C24H27N2O+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 123402298
• Molecular Formula: C24H27N2O+
• Molecular Weight: 359.49 g/mol
• Exact Mass: 359.21
• IUPAC Name: 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(CC(C)C)ccc23)c1
• InChI: InChI=1S/C24H27N2O/c1-6-17-11-12-26(5)21(14-17)22-16(4)7-9-19-20-10-8-18(13-15(2)3)25-24(20)27-23(19)22/h7-12,14-15H,6,13H2,1-5H3/q+1
• InChIKey: SPAHGOVYUKNYHO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (CID 123402298) is 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(CC(C)C)ccc23)c1.

What is the InChIKey of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is SPAHGOVYUKNYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O/c1-6-17-11-12-26(5)21(14-17)22-16(4)7-9-19-20-10-8-18(13-15(2)3)25-24(20)27-23(19)22/h7-12,14-15H,6,13H2,1-5H3/q+1.

What are the key properties of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 359.49 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123402298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).