2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C26H25N2O+ — CID 154615843

About 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615843) has the molecular formula C26H25N2O+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• PubChem CID: 154615843
• Molecular Formula: C26H25N2O+
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.20
• IUPAC Name: 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1cc(C2CCCCC2)cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C26H25N2O/c1-17-12-13-20-21-15-19(18-9-5-4-6-10-18)16-22(27-2)25(21)29-26(20)24(17)23-11-7-8-14-28(23)3/h7-8,11-16,18H,4-6,9-10H2,1,3H3/q+1
• InChIKey: CFQJTUGZJJLJFH-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	6.98
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-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The IUPAC name of 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615843) is 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc(C2CCCCC2)cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.

What is the InChIKey of 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The InChIKey is CFQJTUGZJJLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2O/c1-17-12-13-20-21-15-19(18-9-5-4-6-10-18)16-22(27-2)25(21)29-26(20)24(17)23-11-7-8-14-28(23)3/h7-8,11-16,18H,4-6,9-10H2,1,3H3/q+1.

What are the key properties of 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 381.50 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).