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

C22H23N2O+ — CID 123840302

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

8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123840302) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 123840302
• Molecular Formula: C22H23N2O+
• Molecular Weight: 331.44 g/mol
• Exact Mass: 331.18
• IUPAC Name: 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ncc(C(C)C)cc23)c1
• InChI: InChI=1S/C22H23N2O/c1-13(2)16-11-18-17-7-6-15(4)20(21(17)25-22(18)23-12-16)19-10-14(3)8-9-24(19)5/h6-13H,1-5H3/q+1
• InChIKey: VWICPAUVKMFFKU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.44
LogP ≤ 5	5.21
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-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 123840302) is 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ncc(C(C)C)cc23)c1.

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

The InChIKey is VWICPAUVKMFFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O/c1-13(2)16-11-18-17-7-6-15(4)20(21(17)25-22(18)23-12-16)19-10-14(3)8-9-24(19)5/h6-13H,1-5H3/q+1.

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

8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 331.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-3-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123840302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).