8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C98H112N8O4+4 — CID 160975445

About 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 160975445) has the molecular formula C98H112N8O4+4 and a molecular weight of 1478.10 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 160975445
• Molecular Formula: C98H112N8O4+4
• Molecular Weight: 1478.10 g/mol
• Exact Mass: 1476.95
• IUPAC Name: 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3cc(C(C)C)c(C(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ncccc32)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C.[2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)cc1C(C)C.[2H]C([2H])([2H])C([2H])(C)c1cc(-c2c(C)ccc3c2oc2ncccc23)[n+](C)cc1C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/2C25H29N2O.2C24H27N2O/c2*1-14(2)20-12-22(27(7)13-21(20)15(3)4)23-16(5)8-10-18-19-11-9-17(6)26-25(19)28-24(18)23;2*1-14(2)19-12-21(26(6)13-20(19)15(3)4)22-16(5)9-10-17-18-8-7-11-25-24(18)27-23(17)22/h2*8-15H,1-7H3;2*7-15H,1-6H3/q4*+1/i14D;;1D3,3D3,4D3,14D,15D
• InChIKey: PZWSZVNKUCPDFU-GXAZMXBTSA-N
• XLogP: 24.73
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.10
LogP ≤ 5	24.73
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 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 160975445) is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(C(C)C)c(C(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ncccc32)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C.[2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)cc1C(C)C.[2H]C([2H])([2H])C([2H])(C)c1cc(-c2c(C)ccc3c2oc2ncccc23)[n+](C)cc1C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is PZWSZVNKUCPDFU-GXAZMXBTSA-N. The full InChI is InChI=1S/2C25H29N2O.2C24H27N2O/c2*1-14(2)20-12-22(27(7)13-21(20)15(3)4)23-16(5)8-10-18-19-11-9-17(6)26-25(19)28-24(18)23;2*1-14(2)19-12-21(26(6)13-20(19)15(3)4)22-16(5)9-10-17-18-8-7-11-25-24(18)27-23(17)22/h2*8-15H,1-7H3;2*7-15H,1-6H3/q4*+1/i14D;;1D3,3D3,4D3,14D,15D;.

What are the key properties of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1478.10 g/mol, XLogP of 24.73, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 160975445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).