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

C28H27N2O+ — CID 158937165

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

2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158937165) has the molecular formula C28H27N2O+ and a molecular weight of 411.56 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158937165
• Molecular Formula: C28H27N2O+
• Molecular Weight: 411.56 g/mol
• Exact Mass: 411.24
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccc(-c3c(C)ccc4c3oc3nc(C)ccc34)[n+](C)c2)cc1
• InChI: InChI=1S/C28H27N2O/c1-17(2)20-8-10-21(11-9-20)22-12-15-25(30(5)16-22)26-18(3)6-13-23-24-14-7-19(4)29-28(24)31-27(23)26/h6-17H,1-5H3/q+1/i1D3,17D
• InChIKey: YIHAPBIVKMCVRV-LCJPYDMBSA-N
• XLogP: 6.88
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.56
LogP ≤ 5	6.88
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-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158937165) is 2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)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-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

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

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

The InChIKey is YIHAPBIVKMCVRV-LCJPYDMBSA-N. The full InChI is InChI=1S/C28H27N2O/c1-17(2)20-8-10-21(11-9-20)22-12-15-25(30(5)16-22)26-18(3)6-13-23-24-14-7-19(4)29-28(24)31-27(23)26/h6-17H,1-5H3/q+1/i1D3,17D.

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

2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 411.56 g/mol, XLogP of 6.88, 4 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-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158937165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).