2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

C111H115N10O5+5 — CID 161441338

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

2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 161441338) has the molecular formula C111H115N10O5+5 and a molecular weight of 1679.27 g/mol. Its IUPAC name is 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161441338
• Molecular Formula: C111H115N10O5+5
• Molecular Weight: 1679.27 g/mol
• Exact Mass: 1677.97
• IUPAC Name: 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CCc1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.[2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.[2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C25H27N2O.C23H25N2O.C22H23N2O.C21H21N2O.C20H19N2O/c1-16-13-14-27(3)22(15-16)23-17(2)9-10-19-20-11-12-21(18-7-5-4-6-8-18)26-25(20)28-24(19)23;1-14(2)12-17-7-9-19-18-8-6-16(4)21(22(18)26-23(19)24-17)20-13-15(3)10-11-25(20)5;1-13(2)18-9-8-17-16-7-6-15(4)20(21(16)25-22(17)23-18)19-12-14(3)10-11-24(19)5;1-5-15-7-9-17-16-8-6-14(3)19(20(16)24-21(17)22-15)18-12-13(2)10-11-23(18)4;1-12-9-10-22(4)17(11-12)18-13(2)5-7-15-16-8-6-14(3)21-20(16)23-19(15)18/h9-15,18H,4-8H2,1-3H3;6-11,13-14H,12H2,1-5H3;6-13H,1-5H3;6-12H,5H2,1-4H3;5-11H,1-4H3/q5*+1/i7D2,8D2,18D;1D3,14D;13D
• InChIKey: NLPHEOXIBONISV-DQKQDVPESA-N
• XLogP: 25.69
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1679.27
LogP ≤ 5	25.69
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-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (CID 161441338) is 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is CCc1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.[2H]C(C)(C)c1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.[2H]C([2H])([2H])C([2H])(C)Cc1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc2c(n1)oc1c(-c3cc(C)cc[n+]3C)c(C)ccc12.

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

The InChIKey is NLPHEOXIBONISV-DQKQDVPESA-N. The full InChI is InChI=1S/C25H27N2O.C23H25N2O.C22H23N2O.C21H21N2O.C20H19N2O/c1-16-13-14-27(3)22(15-16)23-17(2)9-10-19-20-11-12-21(18-7-5-4-6-8-18)26-25(20)28-24(19)23;1-14(2)12-17-7-9-19-18-8-6-16(4)21(22(18)26-23(19)24-17)20-13-15(3)10-11-25(20)5;1-13(2)18-9-8-17-16-7-6-15(4)20(21(16)25-22(17)23-18)19-12-14(3)10-11-24(19)5;1-5-15-7-9-17-16-8-6-14(3)19(20(16)24-21(17)22-15)18-12-13(2)10-11-23(18)4;1-12-9-10-22(4)17(11-12)18-13(2)5-7-15-16-8-6-14(3)21-20(16)23-19(15)18/h9-15,18H,4-8H2,1-3H3;6-11,13-14H,12H2,1-5H3;6-13H,1-5H3;6-12H,5H2,1-4H3;5-11H,1-4H3/q5*+1/i7D2,8D2,18D;1D3,14D;13D;;.

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

2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1679.27 g/mol, XLogP of 25.69, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-deuteriopropan-2-yl)-8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161441338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).