8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine

C49H54N4O2+2 — CID 158050963

About 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine

8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 158050963) has the molecular formula C49H54N4O2+2 and a molecular weight of 739.05 g/mol. Its IUPAC name is 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158050963
• Molecular Formula: C49H54N4O2+2
• Molecular Weight: 739.05 g/mol
• Exact Mass: 738.47
• IUPAC Name: 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3cc(C)c(C(C)C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C4([2H])C([2H])([2H])CCCC4([2H])[2H])ccc23)cc1C
• InChI: InChI=1S/C26H29N2O.C23H25N2O/c1-16-10-11-20-21-12-13-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24(16)23-14-17(2)18(3)15-28(23)4;1-13(2)19-12-25(6)20(11-15(19)4)21-14(3)7-9-17-18-10-8-16(5)24-23(18)26-22(17)21/h10-15,19H,5-9H2,1-4H3;7-13H,1-6H3/q2*+1/i3D3,8D2,9D2,19D
• InChIKey: RIYKYOXBVNMGIF-DINQLHLPSA-N
• XLogP: 11.97
• TPSA: 59.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.05
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine (CID 158050963) is 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(C)c(C(C)C)c[n+]3C)c(C)ccc12.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C4([2H])C([2H])([2H])CCCC4([2H])[2H])ccc23)cc1C.

What is the InChIKey of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is RIYKYOXBVNMGIF-DINQLHLPSA-N. The full InChI is InChI=1S/C26H29N2O.C23H25N2O/c1-16-10-11-20-21-12-13-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24(16)23-14-17(2)18(3)15-28(23)4;1-13(2)19-12-25(6)20(11-15(19)4)21-14(3)7-9-17-18-10-8-16(5)24-23(18)26-22(17)21/h10-15,19H,5-9H2,1-4H3;7-13H,1-6H3/q2*+1/i3D3,8D2,9D2,19D;.

What are the key properties of 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine?

8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 739.05 g/mol, XLogP of 11.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158050963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).