2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium

C23H21N2O+ — CID 154616078

About 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium

2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium (PubChem CID 154616078) has the molecular formula C23H21N2O+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
• PubChem CID: 154616078
• Molecular Formula: C23H21N2O+
• Molecular Weight: 341.43 g/mol
• Exact Mass: 341.16
• IUPAC Name: 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1ccc2c(oc3ccc(C)c(-c4cccc[n+]4C)c32)c1C(C)C
• InChI: InChI=1S/C23H21N2O/c1-14(2)20-17(24-4)11-10-16-22-19(26-23(16)20)12-9-15(3)21(22)18-8-6-7-13-25(18)5/h6-14H,1-3,5H3/q+1
• InChIKey: WGQCCYJTVOJJIY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.43
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium?

The IUPAC name of 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium (CID 154616078) is 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3ccc(C)c(-c4cccc[n+]4C)c32)c1C(C)C.

What is the InChIKey of 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium?

The InChIKey is WGQCCYJTVOJJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O/c1-14(2)20-17(24-4)11-10-16-22-19(26-23(16)20)12-9-15(3)21(22)18-8-6-7-13-25(18)5/h6-14H,1-3,5H3/q+1.

What are the key properties of 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium?

2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium has a molecular weight of 341.43 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154616078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).