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

C106H128N8O4+4 — CID 161406581

About 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 161406581) has the molecular formula C106H128N8O4+4 and a molecular weight of 1588.30 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161406581
• Molecular Formula: C106H128N8O4+4
• Molecular Weight: 1588.30 g/mol
• Exact Mass: 1587.07
• IUPAC Name: 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C.[2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1C(C)C.[2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2nc(CC)ccc23)[n+](C)cc1C(C)C.[2H]C([2H])([2H])C([2H])(C)c1cc(-c2c(C)ccc3c2oc2nc(CC)ccc23)[n+](C)cc1C([2H])(C)C([2H])([2H])[2H]
• InChI: InChI=1S/2C27H33N2O.2C26H31N2O/c2*1-15(2)21-13-24(29(8)14-22(21)16(3)4)25-18(7)9-10-19-20-11-12-23(17(5)6)28-27(20)30-26(19)25;2*1-8-18-10-12-20-19-11-9-17(6)24(25(19)29-26(20)27-18)23-13-21(15(2)3)22(16(4)5)14-28(23)7/h2*9-17H,1-8H3;2*9-16H,8H2,1-7H3/q4*+1/i15D;;2D3,4D3,15D,16D;15D
• InChIKey: PYUVAHJTWXNJEC-NAMHTMDHSA-N
• XLogP: 27.48
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1588.30
LogP ≤ 5	27.48
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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 161406581) is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C.[2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1C(C)C.[2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2nc(CC)ccc23)[n+](C)cc1C(C)C.[2H]C([2H])([2H])C([2H])(C)c1cc(-c2c(C)ccc3c2oc2nc(CC)ccc23)[n+](C)cc1C([2H])(C)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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is PYUVAHJTWXNJEC-NAMHTMDHSA-N. The full InChI is InChI=1S/2C27H33N2O.2C26H31N2O/c2*1-15(2)21-13-24(29(8)14-22(21)16(3)4)25-18(7)9-10-19-20-11-12-23(17(5)6)28-27(20)30-26(19)25;2*1-8-18-10-12-20-19-11-9-17(6)24(25(19)29-26(20)27-18)23-13-21(15(2)3)22(16(4)5)14-28(23)7/h2*9-17H,1-8H3;2*9-16H,8H2,1-7H3/q4*+1/i15D;;2D3,4D3,15D,16D;15D.

What are the key properties of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1588.30 g/mol, XLogP of 27.48, 18 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-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;2-ethyl-7-methyl-8-[1-methyl-4,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161406581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).