2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C23H25N2O+ — CID 140708262

About 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708262) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708262
• Molecular Formula: C23H25N2O+
• Molecular Weight: 345.47 g/mol
• Exact Mass: 345.20
• IUPAC Name: 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(C)c2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C23H25N2O/c1-13(2)17-9-10-25(6)19(12-17)21-14(3)7-8-18-20-15(4)11-16(5)24-23(20)26-22(18)21/h7-13H,1-6H3/q+1
• InChIKey: DJGQEPBMKVYKPT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.47
LogP ≤ 5	5.52
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 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 140708262) is 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(C)c2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12.

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

The InChIKey is DJGQEPBMKVYKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O/c1-13(2)17-9-10-25(6)19(12-17)21-14(3)7-8-18-20-15(4)11-16(5)24-23(20)26-22(18)21/h7-13H,1-6H3/q+1.

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

2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 345.47 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).