2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C96H108N8O4+4 — CID 157370915

About 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 157370915) has the molecular formula C96H108N8O4+4 and a molecular weight of 1449.04 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157370915
• Molecular Formula: C96H108N8O4+4
• Molecular Weight: 1449.04 g/mol
• Exact Mass: 1447.92
• IUPAC Name: 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)cc1C.[2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])C(C)(Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C25H29N2O.2C24H27N2O.C23H25N2O/c1-15-8-10-19-20-11-9-18(13-25(4,5)6)26-24(20)28-23(19)22(15)21-12-16(2)17(3)14-27(21)7;1-14-8-9-17-18-10-11-20(24(4,5)6)25-23(18)27-22(17)21(14)19-12-15(2)16(3)13-26(19)7;1-14(2)11-18-8-10-20-19-9-7-15(3)22(23(19)27-24(20)25-18)21-12-16(4)17(5)13-26(21)6;1-13(2)19-10-9-18-17-8-7-14(3)21(22(17)26-23(18)24-19)20-11-15(4)16(5)12-25(20)6/h8-12,14H,13H2,1-7H3;8-13H,1-7H3;7-10,12-14H,11H2,1-6H3;7-13H,1-6H3/q4*+1/i4D3,5D3;;1D3,14D;13D
• InChIKey: DYMLWKHOFUPHLQ-SUIRCGTBSA-N
• XLogP: 22.80
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.04
LogP ≤ 5	22.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 157370915) is 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)cc1C.[2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])C(C)(Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.

What is the InChIKey of 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is DYMLWKHOFUPHLQ-SUIRCGTBSA-N. The full InChI is InChI=1S/C25H29N2O.2C24H27N2O.C23H25N2O/c1-15-8-10-19-20-11-9-18(13-25(4,5)6)26-24(20)28-23(19)22(15)21-12-16(2)17(3)14-27(21)7;1-14-8-9-17-18-10-11-20(24(4,5)6)25-23(18)27-22(17)21(14)19-12-15(2)16(3)13-26(19)7;1-14(2)11-18-8-10-20-19-9-7-15(3)22(23(19)27-24(20)25-18)21-12-16(4)17(5)13-26(21)6;1-13(2)19-10-9-18-17-8-7-14(3)21(22(17)26-23(18)24-19)20-11-15(4)16(5)12-25(20)6/h8-12,14H,13H2,1-7H3;8-13H,1-7H3;7-10,12-14H,11H2,1-6H3;7-13H,1-6H3/q4*+1/i4D3,5D3;;1D3,14D;13D.

What are the key properties of 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1449.04 g/mol, XLogP of 22.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).