8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C34H36N3O+ — CID 157294160

About 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 157294160) has the molecular formula C34H36N3O+ and a molecular weight of 513.75 g/mol. Its IUPAC name is 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157294160
• Molecular Formula: C34H36N3O+
• Molecular Weight: 513.75 g/mol
• Exact Mass: 513.35
• IUPAC Name: 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2n(-c3c(C([2H])(C)C([2H])([2H])[2H])cccc3C([2H])(C)C([2H])([2H])[2H])c3ccccc3[n+]2C)c2oc3nc(C)ccc3c12
• InChI: InChI=1S/C34H36N3O/c1-19(2)24-12-11-13-25(20(3)4)31(24)37-28-15-10-9-14-27(28)36(8)34(37)30-22(6)18-21(5)29-26-17-16-23(7)35-33(26)38-32(29)30/h9-20H,1-8H3/q+1/i1D3,3D3,5D3,19D,20D
• InChIKey: CRDQBZWPIXEAMQ-CHWPMYCRSA-N
• XLogP: 8.59
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.75
LogP ≤ 5	8.59
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 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 157294160) is 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(C)c(-c2n(-c3c(C([2H])(C)C([2H])([2H])[2H])cccc3C([2H])(C)C([2H])([2H])[2H])c3ccccc3[n+]2C)c2oc3nc(C)ccc3c12.

What is the InChIKey of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is CRDQBZWPIXEAMQ-CHWPMYCRSA-N. The full InChI is InChI=1S/C34H36N3O/c1-19(2)24-12-11-13-25(20(3)4)31(24)37-28-15-10-9-14-27(28)36(8)34(37)30-22(6)18-21(5)29-26-17-16-23(7)35-33(26)38-32(29)30/h9-20H,1-8H3/q+1/i1D3,3D3,5D3,19D,20D.

What are the key properties of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 513.75 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7-dimethyl-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).