2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine

C94H100N8O4+4 — CID 160590715

About 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine

2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 160590715) has the molecular formula C94H100N8O4+4 and a molecular weight of 1413.93 g/mol. Its IUPAC name is 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 160590715
• Molecular Formula: C94H100N8O4+4
• Molecular Weight: 1413.93 g/mol
• Exact Mass: 1412.83
• IUPAC Name: 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)c1.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3cc(CC)cc[n+]3C)c(C)ccc12.[2H]C1([2H])CCCC1([2H])c1ccc2c(n1)oc1c(-c3cc(CC)cc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C26H29N2O.C25H27N2O.C22H23N2O.C21H21N2O/c1-4-18-14-15-28(3)23(16-18)24-17(2)10-11-20-21-12-13-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24;1-4-17-13-14-27(3)22(15-17)23-16(2)9-10-19-20-11-12-21(18-7-5-6-8-18)26-25(20)28-24(19)23;1-5-15-11-12-24(4)19(13-15)20-14(3)7-9-17-18-10-8-16(6-2)23-22(18)25-21(17)20;1-5-15-10-11-23(4)18(12-15)19-13(2)6-8-16-17-9-7-14(3)22-21(17)24-20(16)19/h10-16,19H,4-9H2,1-3H3;9-15,18H,4-8H2,1-3H3;7-13H,5-6H2,1-4H3;6-12H,5H2,1-4H3/q4*+1/i8D2,9D2,19D;7D2,18D
• InChIKey: CEDRKNRBXSJQBH-WCNOIWCVSA-N
• XLogP: 21.95
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.93
LogP ≤ 5	21.95
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-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine (CID 160590715) is 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine is CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)c1.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3cc(CC)cc[n+]3C)c(C)ccc12.[2H]C1([2H])CCCC1([2H])c1ccc2c(n1)oc1c(-c3cc(CC)cc[n+]3C)c(C)ccc12.

What is the InChIKey of 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is CEDRKNRBXSJQBH-WCNOIWCVSA-N. The full InChI is InChI=1S/C26H29N2O.C25H27N2O.C22H23N2O.C21H21N2O/c1-4-18-14-15-28(3)23(16-18)24-17(2)10-11-20-21-12-13-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24;1-4-17-13-14-27(3)22(15-17)23-16(2)9-10-19-20-11-12-21(18-7-5-6-8-18)26-25(20)28-24(19)23;1-5-15-11-12-24(4)19(13-15)20-14(3)7-9-17-18-10-8-16(6-2)23-22(18)25-21(17)20;1-5-15-10-11-23(4)18(12-15)19-13(2)6-8-16-17-9-7-14(3)22-21(17)24-20(16)19/h10-16,19H,4-9H2,1-3H3;9-15,18H,4-8H2,1-3H3;7-13H,5-6H2,1-4H3;6-12H,5H2,1-4H3/q4*+1/i8D2,9D2,19D;7D2,18D;;.

What are the key properties of 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine?

2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1413.93 g/mol, XLogP of 21.95, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 160590715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).