2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C25H27N2O+ — CID 164797804

About 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 164797804) has the molecular formula C25H27N2O+ and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 164797804
• Molecular Formula: C25H27N2O+
• Molecular Weight: 375.53 g/mol
• Exact Mass: 375.24
• IUPAC Name: 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C4([2H])CCCCC4)ccc23)c1
• InChI: InChI=1S/C25H27N2O/c1-16-13-14-27(3)22(15-16)23-17(2)9-10-19-20-11-12-21(18-7-5-4-6-8-18)26-25(20)28-24(19)23/h9-15,18H,4-8H2,1-3H3/q+1/i1D3,18D
• InChIKey: LCDTVRSYRFQVLI-MAOWXWBLSA-N
• XLogP: 6.14
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.53
LogP ≤ 5	6.14
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-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 164797804) is 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C4([2H])CCCCC4)ccc23)c1.

What is the InChIKey of 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is LCDTVRSYRFQVLI-MAOWXWBLSA-N. The full InChI is InChI=1S/C25H27N2O/c1-16-13-14-27(3)22(15-16)23-17(2)9-10-19-20-11-12-21(18-7-5-4-6-8-18)26-25(20)28-24(19)23/h9-15,18H,4-8H2,1-3H3/q+1/i1D3,18D.

What are the key properties of 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 375.53 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164797804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).