2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C32H32N3O+ — CID 158004024

About 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158004024) has the molecular formula C32H32N3O+ and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158004024
• Molecular Formula: C32H32N3O+
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.29
• IUPAC Name: 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C(C)(C)c1ccc2c(n1)oc1c(-c3n(-c4ccccc4C([2H])(C)C([2H])([2H])[2H])c4ccccc4[n+]3C)c(C)ccc12
• InChI: InChI=1S/C32H32N3O/c1-19(2)22-11-7-8-12-26(22)35-28-14-10-9-13-27(28)34(6)32(35)29-21(5)15-16-23-24-17-18-25(20(3)4)33-31(24)36-30(23)29/h7-20H,1-6H3/q+1/i1D3,19D,20D
• InChIKey: UAOORXIJHDTAMN-QVYKYWJOSA-N
• XLogP: 7.97
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158004024) is 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C(C)(C)c1ccc2c(n1)oc1c(-c3n(-c4ccccc4C([2H])(C)C([2H])([2H])[2H])c4ccccc4[n+]3C)c(C)ccc12.

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

The InChIKey is UAOORXIJHDTAMN-QVYKYWJOSA-N. The full InChI is InChI=1S/C32H32N3O/c1-19(2)22-11-7-8-12-26(22)35-28-14-10-9-13-27(28)34(6)32(35)29-21(5)15-16-23-24-17-18-25(20(3)4)33-31(24)36-30(23)29/h7-20H,1-6H3/q+1/i1D3,19D,20D.

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

2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 479.66 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-deuteriopropan-2-yl)-7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158004024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).