2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

C21H17N2O+ — CID 164777966

About 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164777966) has the molecular formula C21H17N2O+ and a molecular weight of 319.42 g/mol. Its IUPAC name is 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 164777966
• Molecular Formula: C21H17N2O+
• Molecular Weight: 319.42 g/mol
• Exact Mass: 319.17
• IUPAC Name: 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2c(C)ccc3c2oc2ccc([N+]#[C-])cc23)[n+](C)c1[2H]
• InChI: InChI=1S/C21H17N2O/c1-13-9-10-23(4)18(11-13)20-14(2)5-7-16-17-12-15(22-3)6-8-19(17)24-21(16)20/h5-12H,1-2,4H3/q+1/i1D3,9D,10D,11D
• InChIKey: KJXFSSMDQMBHBD-MLSGYINUSA-N
• XLogP: 5.25
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	319.42
LogP ≤ 5	5.25
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 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (CID 164777966) is 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2c(C)ccc3c2oc2ccc([N+]#[C-])cc23)[n+](C)c1[2H].

What is the InChIKey of 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is KJXFSSMDQMBHBD-MLSGYINUSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-9-10-23(4)18(11-13)20-14(2)5-7-16-17-12-15(22-3)6-8-19(17)24-21(16)20/h5-12H,1-2,4H3/q+1/i1D3,9D,10D,11D.

What are the key properties of 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 319.42 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164777966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).