2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C31H33N2O+ — CID 157252382

About 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 157252382) has the molecular formula C31H33N2O+ and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157252382
• Molecular Formula: C31H33N2O+
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.30
• IUPAC Name: 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C(C)(c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C(C)C)cc4)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H]
• InChI: InChI=1S/C31H33N2O/c1-19(2)21-9-11-22(12-10-21)23-16-17-33(7)26(18-23)28-20(3)8-13-24-25-14-15-27(31(4,5)6)32-30(25)34-29(24)28/h8-19H,1-7H3/q+1/i4D3,5D3
• InChIKey: IOJRQHUCMXQNHD-RKAHMFOGSA-N
• XLogP: 7.87
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	7.87
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-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 157252382) is 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C(C)(c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C(C)C)cc4)cc[n+]3C)c(C)ccc12)C([2H])([2H])[2H].

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

The InChIKey is IOJRQHUCMXQNHD-RKAHMFOGSA-N. The full InChI is InChI=1S/C31H33N2O/c1-19(2)21-9-11-22(12-10-21)23-16-17-33(7)26(18-23)28-20(3)8-13-24-25-14-15-27(31(4,5)6)32-30(25)34-29(24)28/h8-19H,1-7H3/q+1/i4D3,5D3.

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

2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 455.65 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157252382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).