8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C27H25N2O+ — CID 158814787

About 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 158814787) has the molecular formula C27H25N2O+ and a molecular weight of 399.55 g/mol. Its IUPAC name is 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158814787
• Molecular Formula: C27H25N2O+
• Molecular Weight: 399.55 g/mol
• Exact Mass: 399.23
• IUPAC Name: 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1c(C)ccc2c1oc1nc(C)ccc12
• InChI: InChI=1S/C27H25N2O/c1-16-8-6-9-17(2)23(16)22-10-7-15-29(5)25(22)24-18(3)11-13-20-21-14-12-19(4)28-27(21)30-26(20)24/h6-15H,1-5H3/q+1/i1D3,2D3
• InChIKey: FREALNLRBHYPNL-WFGJKAKNSA-N
• XLogP: 6.37
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.55
LogP ≤ 5	6.37
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-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 158814787) is 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1c(C)ccc2c1oc1nc(C)ccc12.

What is the InChIKey of 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is FREALNLRBHYPNL-WFGJKAKNSA-N. The full InChI is InChI=1S/C27H25N2O/c1-16-8-6-9-17(2)23(16)22-10-7-15-29(5)25(22)24-18(3)11-13-20-21-14-12-19(4)28-27(21)30-26(20)24/h6-15H,1-5H3/q+1/i1D3,2D3.

What are the key properties of 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 399.55 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158814787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).