8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C₁₀₀H₉₅N₁₀O₅+5 — CID 157055101

About 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 157055101) has the molecular formula C₁₀₀H₉₅N₁₀O₅+5 and a molecular weight of 1521.96 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157055101
• Molecular Formula: C₁₀₀H₉₅N₁₀O₅+5
• Molecular Weight: 1521.96 g/mol
• Exact Mass: 1520.78
• IUPAC Name: 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ncccc32)c1-c1cc(C(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cccc[n+]1C.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)c1
• InChI: InChI=1S/3C21H21N2O.C19H17N2O.C18H15N2O/c3*1-13(2)15-9-11-23(4)18(12-15)19-14(3)7-8-16-17-6-5-10-22-21(17)24-20(16)19;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3;1-12-8-9-13-14-6-5-10-19-18(14)21-17(13)16(12)15-7-3-4-11-20(15)2/h3*5-13H,1-4H3;4-11H,1-3H3;3-11H,1-2H3/q5*+1/i1D3,13D;13D
• InChIKey: ILYAHMLGXUCXLV-PKKFNYSCSA-N
• XLogP: 22.58
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1521.96
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 157055101) is 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ncccc32)c1-c1cc(C(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cccc[n+]1C.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)c1.

What is the InChIKey of 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is ILYAHMLGXUCXLV-PKKFNYSCSA-N. The full InChI is InChI=1S/3C21H21N2O.C19H17N2O.C18H15N2O/c3*1-13(2)15-9-11-23(4)18(12-15)19-14(3)7-8-16-17-6-5-10-22-21(17)24-20(16)19;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3;1-12-8-9-13-14-6-5-10-19-18(14)21-17(13)16(12)15-7-3-4-11-20(15)2/h3*5-13H,1-4H3;4-11H,1-3H3;3-11H,1-2H3/q5*+1/i1D3,13D;13D;;;.

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

8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1521.96 g/mol, XLogP of 22.58, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157055101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157055101 — identifiers, structure, computed properties (public domain)

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