2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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

C90H96N8O4+4 — CID 159311942

About 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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

2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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 (PubChem CID 159311942) has the molecular formula C90H96N8O4+4 and a molecular weight of 1358.84 g/mol. Its IUPAC name is 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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.

Molecular Properties

• Compound Name: 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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
• PubChem CID: 159311942
• Molecular Formula: C90H96N8O4+4
• Molecular Weight: 1358.84 g/mol
• Exact Mass: 1357.78
• IUPAC Name: 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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
• SMILES: CCc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.[2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C24H27N2O.C23H25N2O.C22H23N2O.C21H21N2O/c1-14(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;1-6-16-8-10-18-17-9-7-13(2)20(21(17)25-22(18)23-16)19-11-14(3)15(4)12-24(19)5;1-12-6-8-16-17-9-7-15(4)22-21(17)24-20(16)19(12)18-10-13(2)14(3)11-23(18)5/h7-10,12-14H,11H2,1-6H3;7-13H,1-6H3;7-12H,6H2,1-5H3;6-11H,1-5H3/q4*+1/i1D3,14D;13D
• InChIKey: AIEXCXDPVCSMFN-GXUOGTPVSA-N
• XLogP: 20.78
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.84
LogP ≤ 5	20.78
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-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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?

The IUPAC name of 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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 (CID 159311942) is 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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.

What is the SMILES notation for 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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?

The canonical SMILES for 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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 is CCc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.[2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)c(C)c[n+]3C)c(C)ccc12.[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-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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?

The InChIKey is AIEXCXDPVCSMFN-GXUOGTPVSA-N. The full InChI is InChI=1S/C24H27N2O.C23H25N2O.C22H23N2O.C21H21N2O/c1-14(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;1-6-16-8-10-18-17-9-7-13(2)20(21(17)25-22(18)23-16)19-11-14(3)15(4)12-24(19)5;1-12-6-8-16-17-9-7-15(4)22-21(17)24-20(16)19(12)18-10-13(2)14(3)11-23(18)5/h7-10,12-14H,11H2,1-6H3;7-13H,1-6H3;7-12H,6H2,1-5H3;6-11H,1-5H3/q4*+1/i1D3,14D;13D;;.

What are the key properties of 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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?

2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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 has a molecular weight of 1358.84 g/mol, XLogP of 20.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-ethyl-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 is sourced from PubChem (CID 159311942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).