1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium

C26H30NO+ — CID 140899456

About 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140899456) has the molecular formula C26H30NO+ and a molecular weight of 375.55 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 140899456
• Molecular Formula: C26H30NO+
• Molecular Weight: 375.55 g/mol
• Exact Mass: 375.25
• IUPAC Name: 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1cccc2c1OC(C)(C)C2(C)C
• InChI: InChI=1S/C26H30NO/c1-17-11-8-9-12-19(17)23-15-21(18(2)16-27(23)7)20-13-10-14-22-24(20)28-26(5,6)25(22,3)4/h8-16H,1-7H3/q+1/i2D3
• InChIKey: HPSODECPPGONPT-BMSJAHLVSA-N
• XLogP: 5.91
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140899456) is 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1cccc2c1OC(C)(C)C2(C)C.

What is the InChIKey of 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is HPSODECPPGONPT-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H30NO/c1-17-11-8-9-12-19(17)23-15-21(18(2)16-27(23)7)20-13-10-14-22-24(20)28-26(5,6)25(22,3)4/h8-16H,1-7H3/q+1/i2D3.

What are the key properties of 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?

1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 375.55 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140899456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).