1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine

C22H23N2O+ — CID 158630499

About 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine

1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 158630499) has the molecular formula C22H23N2O+ and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 158630499
• Molecular Formula: C22H23N2O+
• Molecular Weight: 341.50 g/mol
• Exact Mass: 341.24
• IUPAC Name: 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cc3oc4ccnc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4c3cc2C)[n+](C)c1
• InChI: InChI=1S/C22H23N2O/c1-13(2)22-21-17-10-15(4)16(18-7-6-14(3)12-24(18)5)11-20(17)25-19(21)8-9-23-22/h6-13H,1-5H3/q+1/i1D3,2D3,3D3,13D
• InChIKey: GBVROAKAWIQTMX-PUIBTECMSA-N
• XLogP: 5.21
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.50
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 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 158630499) is 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine is [2H]C([2H])([2H])c1ccc(-c2cc3oc4ccnc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4c3cc2C)[n+](C)c1.

What is the InChIKey of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?

The InChIKey is GBVROAKAWIQTMX-PUIBTECMSA-N. The full InChI is InChI=1S/C22H23N2O/c1-13(2)22-21-17-10-15(4)16(18-7-6-14(3)12-24(18)5)11-20(17)25-19(21)8-9-23-22/h6-13H,1-5H3/q+1/i1D3,2D3,3D3,13D.

What are the key properties of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?

1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 341.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 158630499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).