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

C25H29N2O+ — CID 157426142

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

2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 157426142) has the molecular formula C25H29N2O+ and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157426142
• Molecular Formula: C25H29N2O+
• Molecular Weight: 375.53 g/mol
• Exact Mass: 375.24
• IUPAC Name: 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)c(C([2H])(C)C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C25H29N2O/c1-14(2)20-13-27(7)22(12-17(20)6)23-16(5)8-9-18-19-10-11-21(15(3)4)26-25(19)28-24(18)23/h8-15H,1-7H3/q+1/i14D,15D
• InChIKey: BPUONRHPOLGVNW-CNMMZHPCSA-N
• XLogP: 6.34
• 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	375.53
LogP ≤ 5	6.34
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 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 157426142) is 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)c(C([2H])(C)C)c[n+]3C)c(C)ccc12.

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

The InChIKey is BPUONRHPOLGVNW-CNMMZHPCSA-N. The full InChI is InChI=1S/C25H29N2O/c1-14(2)20-13-27(7)22(12-17(20)6)23-16(5)8-9-18-19-10-11-21(15(3)4)26-25(19)28-24(18)23/h8-15H,1-7H3/q+1/i14D,15D.

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

2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 375.53 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157426142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).