3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium

C24H23N2O+ — CID 163918960

About 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium

3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163918960) has the molecular formula C24H23N2O+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163918960
• Molecular Formula: C24H23N2O+
• Molecular Weight: 359.49 g/mol
• Exact Mass: 359.21
• IUPAC Name: 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c([N+]#[C-])ccc(C)c12
• InChI: InChI=1S/C24H23N2O/c1-13-9-11-19(25-6)24-21(13)18-10-8-14(2)22(23(18)27-24)20-12-15(3)16(4)17(5)26(20)7/h8-12H,1-5,7H3/q+1/i4D3,12D
• InChIKey: VZQWQUWWGFBCLS-FKAUUXSMSA-N
• XLogP: 6.17
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.49
LogP ≤ 5	6.17
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-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 163918960) is 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c([N+]#[C-])ccc(C)c12.

What is the InChIKey of 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is VZQWQUWWGFBCLS-FKAUUXSMSA-N. The full InChI is InChI=1S/C24H23N2O/c1-13-9-11-19(25-6)24-21(13)18-10-8-14(2)22(23(18)27-24)20-12-15(3)16(4)17(5)26(20)7/h8-12H,1-5,7H3/q+1/i4D3,12D.

What are the key properties of 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 359.49 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163918960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).