2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C25H25N2O+ — CID 154616191

About 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 154616191) has the molecular formula C25H25N2O+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 154616191
• Molecular Formula: C25H25N2O+
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.20
• IUPAC Name: 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(C)c1CC(C)C
• InChI: InChI=1S/C25H25N2O/c1-15(2)13-19-17(4)24-20(14-21(19)26-5)18-11-10-16(3)23(25(18)28-24)22-9-7-8-12-27(22)6/h7-12,14-15H,13H2,1-4,6H3/q+1
• InChIKey: IWCCTPRDWAYTQR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	6.44
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-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 154616191) is 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [C-]#[N+]c1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(C)c1CC(C)C.

What is the InChIKey of 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is IWCCTPRDWAYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O/c1-15(2)13-19-17(4)24-20(14-21(19)26-5)18-11-10-16(3)23(25(18)28-24)22-9-7-8-12-27(22)6/h7-12,14-15H,13H2,1-4,6H3/q+1.

What are the key properties of 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 369.49 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154616191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).