8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine

C26H29N2O+ — CID 158390960

About 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine

8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 158390960) has the molecular formula C26H29N2O+ and a molecular weight of 390.56 g/mol. Its IUPAC name is 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158390960
• Molecular Formula: C26H29N2O+
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.26
• IUPAC Name: 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3ccc(CC)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C26H29N2O/c1-4-18-11-15-23(28(3)16-18)24-17(2)10-12-20-21-13-14-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24/h10-16,19H,4-9H2,1-3H3/q+1/i8D2,9D2,19D
• InChIKey: RQMMFQBKYQFAEE-AJKDHYGKSA-N
• XLogP: 6.39
• 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	390.56
LogP ≤ 5	6.39
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-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine (CID 158390960) is 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine is [2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3ccc(CC)c[n+]3C)c(C)ccc12.

What is the InChIKey of 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is RQMMFQBKYQFAEE-AJKDHYGKSA-N. The full InChI is InChI=1S/C26H29N2O/c1-4-18-11-15-23(28(3)16-18)24-17(2)10-12-20-21-13-14-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24/h10-16,19H,4-9H2,1-3H3/q+1/i8D2,9D2,19D.

What are the key properties of 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 390.56 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158390960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).