7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine

C₂₆H₂₃N₂S+ — CID 159852514

About 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine

7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 159852514) has the molecular formula C₂₆H₂₃N₂S+ and a molecular weight of 398.57 g/mol. Its IUPAC name is 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 159852514
• Molecular Formula: C₂₆H₂₃N₂S+
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.18
• IUPAC Name: 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(n1)sc1cc(C)ccc12
• InChI: InChI=1S/C26H23N2S/c1-16-9-10-20-21-11-12-23(27-26(21)29-25(20)13-16)22-14-24(28(4)15-18(22)3)19-8-6-5-7-17(19)2/h5-15H,1-4H3/q+1/i3D3
• InChIKey: CINAYUAEFUNECZ-HPRDVNIFSA-N
• XLogP: 6.53
• TPSA: 16.77 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	6.53
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 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?

The IUPAC name of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine (CID 159852514) is 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine.

What is the SMILES notation for 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?

The canonical SMILES for 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(n1)sc1cc(C)ccc12.

What is the InChIKey of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?

The InChIKey is CINAYUAEFUNECZ-HPRDVNIFSA-N. The full InChI is InChI=1S/C26H23N2S/c1-16-9-10-20-21-11-12-23(27-26(21)29-25(20)13-16)22-14-24(28(4)15-18(22)3)19-8-6-5-7-17(19)2/h5-15H,1-4H3/q+1/i3D3.

What are the key properties of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?

7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 398.57 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 159852514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159852514 — identifiers, structure, computed properties (public domain)

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