2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C21H21N2O+ — CID 158446157

About 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158446157) has the molecular formula C21H21N2O+ and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158446157
• Molecular Formula: C21H21N2O+
• Molecular Weight: 322.44 g/mol
• Exact Mass: 322.20
• IUPAC Name: 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]c1ccc2c(n1)oc1c(-c3ccc(C([2H])(C)C([2H])([2H])[2H])c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C21H21N2O/c1-13(2)15-8-10-18(23(4)12-15)19-14(3)7-9-16-17-6-5-11-22-21(17)24-20(16)19/h5-13H,1-4H3/q+1/i1D3,11D,13D
• InChIKey: HSTJHQQZFQVMSM-MLRBLJEPSA-N
• XLogP: 4.90
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.44
LogP ≤ 5	4.90
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 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158446157) is 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]c1ccc2c(n1)oc1c(-c3ccc(C([2H])(C)C([2H])([2H])[2H])c[n+]3C)c(C)ccc12.

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

The InChIKey is HSTJHQQZFQVMSM-MLRBLJEPSA-N. The full InChI is InChI=1S/C21H21N2O/c1-13(2)15-8-10-18(23(4)12-15)19-14(3)7-9-16-17-6-5-11-22-21(17)24-20(16)19/h5-13H,1-4H3/q+1/i1D3,11D,13D.

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

2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 322.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158446157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).