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

C21H21N2O+ — CID 161347793

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

2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 161347793) has the molecular formula C21H21N2O+ and a molecular weight of 320.43 g/mol. Its IUPAC name is 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161347793
• Molecular Formula: C21H21N2O+
• Molecular Weight: 320.43 g/mol
• Exact Mass: 320.18
• IUPAC Name: 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C)c3c2oc2nc(C)ccc23)[n+](C)c1
• InChI: InChI=1S/C21H21N2O/c1-12-6-9-17(23(5)11-12)19-14(3)10-13(2)18-16-8-7-15(4)22-21(16)24-20(18)19/h6-11H,1-5H3/q+1/i1D3
• InChIKey: XQPUPVKISLALMU-FIBGUPNXSA-N
• XLogP: 4.71
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.43
LogP ≤ 5	4.71
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 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 161347793) is 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C)c3c2oc2nc(C)ccc23)[n+](C)c1.

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

The InChIKey is XQPUPVKISLALMU-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N2O/c1-12-6-9-17(23(5)11-12)19-14(3)10-13(2)18-16-8-7-15(4)22-21(16)24-20(18)19/h6-11H,1-5H3/q+1/i1D3.

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

2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 320.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161347793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).