2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C31H33N2O+ — CID 158008138

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

2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158008138) has the molecular formula C31H33N2O+ and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158008138
• Molecular Formula: C31H33N2O+
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.30
• IUPAC Name: 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3cc(-c4cccc(CC(C)C)c4)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H]
• InChI: InChI=1S/C31H33N2O/c1-19(2)16-22-8-7-9-23(17-22)24-14-15-33(6)28(18-24)29-21(5)10-11-25-26-12-13-27(20(3)4)32-31(26)34-30(25)29/h7-15,17-20H,16H2,1-6H3/q+1/i3D3,4D3,20D
• InChIKey: DBJUDGRVNKUODJ-ZJSSFZLSSA-N
• XLogP: 7.77
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	7.77
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-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158008138) is 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(c1ccc2c(n1)oc1c(-c3cc(-c4cccc(CC(C)C)c4)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].

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

The InChIKey is DBJUDGRVNKUODJ-ZJSSFZLSSA-N. The full InChI is InChI=1S/C31H33N2O/c1-19(2)16-22-8-7-9-23(17-22)24-14-15-33(6)28(18-24)29-21(5)10-11-25-26-12-13-27(20(3)4)32-31(26)34-30(25)29/h7-15,17-20H,16H2,1-6H3/q+1/i3D3,4D3,20D.

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

2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 456.66 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158008138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).