8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

C25H29N2O+ — CID 140708165

About 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708165) has the molecular formula C25H29N2O+ and a molecular weight of 378.55 g/mol. Its IUPAC name is 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708165
• Molecular Formula: C25H29N2O+
• Molecular Weight: 378.55 g/mol
• Exact Mass: 378.26
• IUPAC Name: 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])(C)c1cc(-c2c(C)ccc3c2oc2nc(C([2H])(C)C)ccc23)[n+](C)cc1C([2H])([2H])C
• InChI: InChI=1S/C25H29N2O/c1-7-17-13-22(27(6)14-18(17)8-2)23-16(5)9-10-19-20-11-12-21(15(3)4)26-25(20)28-24(19)23/h9-15H,7-8H2,1-6H3/q+1/i7D2,8D2,15D
• InChIKey: COEOOQQEYOCUKF-YNUDWXFUSA-N
• XLogP: 6.03
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.55
LogP ≤ 5	6.03
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-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 140708165) is 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])(C)c1cc(-c2c(C)ccc3c2oc2nc(C([2H])(C)C)ccc23)[n+](C)cc1C([2H])([2H])C.

What is the InChIKey of 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is COEOOQQEYOCUKF-YNUDWXFUSA-N. The full InChI is InChI=1S/C25H29N2O/c1-7-17-13-22(27(6)14-18(17)8-2)23-16(5)9-10-19-20-11-12-21(15(3)4)26-25(20)28-24(19)23/h9-15H,7-8H2,1-6H3/q+1/i7D2,8D2,15D.

What are the key properties of 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 378.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4,5-bis(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-(2-deuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).