2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine

C126H143N10O5+5 — CID 159270119

About 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 159270119) has the molecular formula C126H143N10O5+5 and a molecular weight of 1895.70 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 159270119
• Molecular Formula: C126H143N10O5+5
• Molecular Weight: 1895.70 g/mol
• Exact Mass: 1894.23
• IUPAC Name: 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(C(C)(C)C)ccc32)c1-c1cc(C(C)C)cc[n+]1C.[2H]C([2H])([2H])C(C)(Cc1ccc2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12.[2H]C1([2H])CCCC1([2H])c1ccc2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C27H31N2O.C26H29N2O.C26H31N2O.C25H29N2O.C22H23N2O/c1-17(2)20-14-15-29(4)24(16-20)25-18(3)10-11-21-22-12-13-23(19-8-6-5-7-9-19)28-27(22)30-26(21)25;1-16(2)19-13-14-28(4)23(15-19)24-17(3)9-10-20-21-11-12-22(18-7-5-6-8-18)27-26(21)29-25(20)24;1-16(2)18-12-13-28(7)22(14-18)23-17(3)8-10-20-21-11-9-19(15-26(4,5)6)27-25(21)29-24(20)23;1-15(2)17-12-13-27(7)20(14-17)22-16(3)8-9-18-19-10-11-21(25(4,5)6)26-24(19)28-23(18)22;1-13(2)16-10-11-24(5)19(12-16)20-14(3)6-8-17-18-9-7-15(4)23-22(18)25-21(17)20/h10-17,19H,5-9H2,1-4H3;9-16,18H,5-8H2,1-4H3;8-14,16H,15H2,1-7H3;8-15H,1-7H3;6-13H,1-5H3/q5*+1/i8D2,9D2,19D;7D2,18D;4D3,5D3;;1D3,13D
• InChIKey: MPARJNYZUXKPHX-UQROUXLQSA-N
• XLogP: 31.42
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1895.70
LogP ≤ 5	31.42
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 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine (CID 159270119) is 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(C(C)(C)C)ccc32)c1-c1cc(C(C)C)cc[n+]1C.[2H]C([2H])([2H])C(C)(Cc1ccc2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12.[2H]C1([2H])CCCC1([2H])c1ccc2c(n1)oc1c(-c3cc(C(C)C)cc[n+]3C)c(C)ccc12.

What is the InChIKey of 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is MPARJNYZUXKPHX-UQROUXLQSA-N. The full InChI is InChI=1S/C27H31N2O.C26H29N2O.C26H31N2O.C25H29N2O.C22H23N2O/c1-17(2)20-14-15-29(4)24(16-20)25-18(3)10-11-21-22-12-13-23(19-8-6-5-7-9-19)28-27(22)30-26(21)25;1-16(2)19-13-14-28(4)23(15-19)24-17(3)9-10-20-21-11-12-22(18-7-5-6-8-18)27-26(21)29-25(20)24;1-16(2)18-12-13-28(7)22(14-18)23-17(3)8-10-20-21-11-9-19(15-26(4,5)6)27-25(21)29-24(20)23;1-15(2)17-12-13-27(7)20(14-17)22-16(3)8-9-18-19-10-11-21(25(4,5)6)26-24(19)28-23(18)22;1-13(2)16-10-11-24(5)19(12-16)20-14(3)6-8-17-18-9-7-15(4)23-22(18)25-21(17)20/h10-17,19H,5-9H2,1-4H3;9-16,18H,5-8H2,1-4H3;8-14,16H,15H2,1-7H3;8-15H,1-7H3;6-13H,1-5H3/q5*+1/i8D2,9D2,19D;7D2,18D;4D3,5D3;;1D3,13D.

What are the key properties of 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1895.70 g/mol, XLogP of 31.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159270119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).