5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine

C22H23N2O+ — CID 157225484

About 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine

5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 157225484) has the molecular formula C22H23N2O+ and a molecular weight of 335.46 g/mol. Its IUPAC name is 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 157225484
• Molecular Formula: C22H23N2O+
• Molecular Weight: 335.46 g/mol
• Exact Mass: 335.21
• IUPAC Name: 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc2c(cn1)oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12
• InChI: InChI=1S/C22H23N2O/c1-13(2)17-10-16-20(11-23-17)25-19-9-7-15(4)21(22(16)19)18-8-6-14(3)12-24(18)5/h6-13H,1-5H3/q+1/i1D3,13D
• InChIKey: IGOARPZFQOFQMQ-FRUMFVOJSA-N
• XLogP: 5.21
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.46
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine (CID 157225484) is 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine.

What is the SMILES notation for 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine?

The canonical SMILES for 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine is [2H]C([2H])([2H])C([2H])(C)c1cc2c(cn1)oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12.

What is the InChIKey of 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine?

The InChIKey is IGOARPZFQOFQMQ-FRUMFVOJSA-N. The full InChI is InChI=1S/C22H23N2O/c1-13(2)17-10-16-20(11-23-17)25-19-9-7-15(4)21(22(16)19)18-8-6-14(3)12-24(18)5/h6-13H,1-5H3/q+1/i1D3,13D.

What are the key properties of 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine?

5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 335.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 157225484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).