8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine

C26H31N2O+ — CID 140708094

About 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708094) has the molecular formula C26H31N2O+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708094
• Molecular Formula: C26H31N2O+
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.24
• IUPAC Name: 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: CCc1ccc2c(n1)oc1c(-c3cc(C)c(CC(C)(C)C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C26H31N2O/c1-8-19-10-12-21-20-11-9-16(2)23(24(20)29-25(21)27-19)22-13-17(3)18(15-28(22)7)14-26(4,5)6/h9-13,15H,8,14H2,1-7H3/q+1
• InChIKey: DAKVEDOLYKGNBC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	6.24
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-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 140708094) is 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine is CCc1ccc2c(n1)oc1c(-c3cc(C)c(CC(C)(C)C)c[n+]3C)c(C)ccc12.

What is the InChIKey of 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is DAKVEDOLYKGNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O/c1-8-19-10-12-21-20-11-9-16(2)23(24(20)29-25(21)27-19)22-13-17(3)18(15-28(22)7)14-26(4,5)6/h9-13,15H,8,14H2,1-7H3/q+1.

What are the key properties of 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 387.55 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).