3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium

C23H21N2O+ — CID 163866357

About 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium

3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium (PubChem CID 163866357) has the molecular formula C23H21N2O+ and a molecular weight of 346.46 g/mol. Its IUPAC name is 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
• PubChem CID: 163866357
• Molecular Formula: C23H21N2O+
• Molecular Weight: 346.46 g/mol
• Exact Mass: 346.20
• IUPAC Name: 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
• SMILES: [2H]c1c(C)c([2H])c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2c([N+]#[C-])cccc23)[n+](C)c1C
• InChI: InChI=1S/C23H21N2O/c1-13-10-16(4)25(6)19(11-13)21-15(3)12-14(2)20-17-8-7-9-18(24-5)22(17)26-23(20)21/h7-12H,1-4,6H3/q+1/i2D3,10D,11D
• InChIKey: LMVXLTIIBCMOQT-AQYZMPKCSA-N
• XLogP: 5.86
• 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	346.46
LogP ≤ 5	5.86
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 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

The IUPAC name of 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium (CID 163866357) is 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium.

What is the SMILES notation for 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

The canonical SMILES for 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium is [2H]c1c(C)c([2H])c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2c([N+]#[C-])cccc23)[n+](C)c1C.

What is the InChIKey of 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

The InChIKey is LMVXLTIIBCMOQT-AQYZMPKCSA-N. The full InChI is InChI=1S/C23H21N2O/c1-13-10-16(4)25(6)19(11-13)21-15(3)12-14(2)20-17-8-7-9-18(24-5)22(17)26-23(20)21/h7-12H,1-4,6H3/q+1/i2D3,10D,11D.

What are the key properties of 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium has a molecular weight of 346.46 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 163866357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).