2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C23H21N2O+ — CID 159054941

About 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 159054941) has the molecular formula C23H21N2O+ and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 159054941
• Molecular Formula: C23H21N2O+
• Molecular Weight: 345.46 g/mol
• Exact Mass: 345.19
• IUPAC Name: 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc([N+]#[C-])cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C23H21N2O/c1-14(2)18-12-16(24-4)13-19-17-10-9-15(3)21(23(17)26-22(18)19)20-8-6-7-11-25(20)5/h6-14H,1-3,5H3/q+1/i1D3,14D
• InChIKey: KLJBDXGNDZSSQT-CZEVESCESA-N
• XLogP: 6.06
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.46
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-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 159054941) is 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])C([2H])(C)c1cc([N+]#[C-])cc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.

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

The InChIKey is KLJBDXGNDZSSQT-CZEVESCESA-N. The full InChI is InChI=1S/C23H21N2O/c1-14(2)18-12-16(24-4)13-19-17-10-9-15(3)21(23(17)26-22(18)19)20-8-6-7-11-25(20)5/h6-14H,1-3,5H3/q+1/i1D3,14D.

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

2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 345.46 g/mol, XLogP of 6.06, 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-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 159054941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).