8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)

C98H112N8O4+4 — CID 159015050

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine) (PubChem CID 159015050) has the molecular formula C98H112N8O4+4 and a molecular weight of 1471.06 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine).

Molecular Properties

• Compound Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)
• PubChem CID: 159015050
• Molecular Formula: C98H112N8O4+4
• Molecular Weight: 1471.06 g/mol
• Exact Mass: 1469.91
• IUPAC Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2ncccc23)[n+](C)cc1CC(C)(C)C.Cc1cc(-c2c(C)ccc3c2oc2ncccc23)[n+](C)cc1CC(C)(C)C.Cc1ccc2c(n1)oc1c(-c3cc(C)c(CC(C)(C)C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)cc1C([2H])([2H])C(C)(C)C
• InChI: InChI=1S/2C25H29N2O.2C24H27N2O/c1-15-8-10-19-20-11-9-17(3)26-24(20)28-23(19)22(15)21-12-18(13-25(4,5)6)16(2)14-27(21)7;1-15-8-10-19-20-11-9-17(3)26-24(20)28-23(19)22(15)21-12-16(2)18(14-27(21)7)13-25(4,5)6;2*1-15-9-10-18-19-8-7-11-25-23(19)27-22(18)21(15)20-12-16(2)17(14-26(20)6)13-24(3,4)5/h2*8-12,14H,13H2,1-7H3;2*7-12,14H,13H2,1-6H3/q4*+1/i2D3,13D2
• InChIKey: DLVVPTRATBEVGJ-BEGNISIESA-N
• XLogP: 23.33
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.06
LogP ≤ 5	23.33
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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)?

The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine) (CID 159015050) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine).

What is the SMILES notation for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)?

The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine) is Cc1cc(-c2c(C)ccc3c2oc2ncccc23)[n+](C)cc1CC(C)(C)C.Cc1cc(-c2c(C)ccc3c2oc2ncccc23)[n+](C)cc1CC(C)(C)C.Cc1ccc2c(n1)oc1c(-c3cc(C)c(CC(C)(C)C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)cc1C([2H])([2H])C(C)(C)C.

What is the InChIKey of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)?

The InChIKey is DLVVPTRATBEVGJ-BEGNISIESA-N. The full InChI is InChI=1S/2C25H29N2O.2C24H27N2O/c1-15-8-10-19-20-11-9-17(3)26-24(20)28-23(19)22(15)21-12-18(13-25(4,5)6)16(2)14-27(21)7;1-15-8-10-19-20-11-9-17(3)26-24(20)28-23(19)22(15)21-12-16(2)18(14-27(21)7)13-25(4,5)6;2*1-15-9-10-18-19-8-7-11-25-23(19)27-22(18)21(15)20-12-16(2)17(14-26(20)6)13-24(3,4)5/h2*8-12,14H,13H2,1-7H3;2*7-12,14H,13H2,1-6H3/q4*+1/i2D3,13D2;;;.

What are the key properties of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine)?

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine) has a molecular weight of 1471.06 g/mol, XLogP of 23.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine) is sourced from PubChem (CID 159015050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).