8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C25H29N2O+ — CID 157321770

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 157321770) has the molecular formula C25H29N2O+ and a molecular weight of 378.55 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157321770
• Molecular Formula: C25H29N2O+
• Molecular Weight: 378.55 g/mol
• Exact Mass: 378.26
• IUPAC Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)cc1C([2H])([2H])C(C)(C)C
• InChI: InChI=1S/C25H29N2O/c1-15-8-10-19-20-11-9-17(3)26-24(20)28-23(19)22(15)21-12-18(13-25(4,5)6)16(2)14-27(21)7/h8-12,14H,13H2,1-7H3/q+1/i2D3,13D2
• InChIKey: GXDLGMGGDQYFRL-XYIWAQBCSA-N
• XLogP: 5.99
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.55
LogP ≤ 5	5.99
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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 157321770) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)cc1C([2H])([2H])C(C)(C)C.

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

The InChIKey is GXDLGMGGDQYFRL-XYIWAQBCSA-N. The full InChI is InChI=1S/C25H29N2O/c1-15-8-10-19-20-11-9-17(3)26-24(20)28-23(19)22(15)21-12-18(13-25(4,5)6)16(2)14-27(21)7/h8-12,14H,13H2,1-7H3/q+1/i2D3,13D2.

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

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 378.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).