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

C26H23N2O+ — CID 157110962

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

2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 157110962) has the molecular formula C26H23N2O+ and a molecular weight of 382.50 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157110962
• Molecular Formula: C26H23N2O+
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.20
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccc(-c3c(C)ccc4c3oc3nc(C)ccc34)[n+](C)c2)cc1
• InChI: InChI=1S/C26H23N2O/c1-16-5-9-19(10-6-16)20-11-14-23(28(4)15-20)24-17(2)7-12-21-22-13-8-18(3)27-26(22)29-25(21)24/h5-15H,1-4H3/q+1/i1D3
• InChIKey: KKWIMDSYWCIZPS-FIBGUPNXSA-N
• XLogP: 6.06
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	6.06
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 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 157110962) is 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc(-c3c(C)ccc4c3oc3nc(C)ccc34)[n+](C)c2)cc1.

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

The InChIKey is KKWIMDSYWCIZPS-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H23N2O/c1-16-5-9-19(10-6-16)20-11-14-23(28(4)15-20)24-17(2)7-12-21-22-13-8-18(3)27-26(22)29-25(21)24/h5-15H,1-4H3/q+1/i1D3.

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

2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 382.50 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157110962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).