7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

C25H29N2O+ — CID 157199641

About 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 157199641) has the molecular formula C25H29N2O+ and a molecular weight of 377.54 g/mol. Its IUPAC name is 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157199641
• Molecular Formula: C25H29N2O+
• Molecular Weight: 377.54 g/mol
• Exact Mass: 377.25
• IUPAC Name: 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C25H29N2O/c1-15(2)13-19-9-11-21-20-10-7-17(5)23(24(20)28-25(21)26-19)22-12-8-18(16(3)4)14-27(22)6/h7-12,14-16H,13H2,1-6H3/q+1/i1D3,15D
• InChIKey: PCWHAELLEBQAIW-SZWUKCIMSA-N
• XLogP: 6.10
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.54
LogP ≤ 5	6.10
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 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (CID 157199641) is 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12.

What is the InChIKey of 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is PCWHAELLEBQAIW-SZWUKCIMSA-N. The full InChI is InChI=1S/C25H29N2O/c1-15(2)13-19-9-11-21-20-10-7-17(5)23(24(20)28-25(21)26-19)22-12-8-18(16(3)4)14-27(22)6/h7-12,14-16H,13H2,1-6H3/q+1/i1D3,15D.

What are the key properties of 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 377.54 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157199641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).