2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C25H25N2O+ — CID 163806644

About 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 163806644) has the molecular formula C25H25N2O+ and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 163806644
• Molecular Formula: C25H25N2O+
• Molecular Weight: 373.51 g/mol
• Exact Mass: 373.22
• IUPAC Name: 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(C)c23)c1
• InChI: InChI=1S/C25H25N2O/c1-14(2)18-11-17(5)27(7)21(12-18)24-15(3)8-9-20-23-16(4)10-19(26-6)13-22(23)28-25(20)24/h8-14H,1-5,7H3/q+1/i1D3,14D
• InChIKey: JIXIHVLQFRXTJE-CZEVESCESA-N
• XLogP: 6.68
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.51
LogP ≤ 5	6.68
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-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 163806644) is 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is [2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(C)c23)c1.

What is the InChIKey of 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is JIXIHVLQFRXTJE-CZEVESCESA-N. The full InChI is InChI=1S/C25H25N2O/c1-14(2)18-11-17(5)27(7)21(12-18)24-15(3)8-9-20-23-16(4)10-19(26-6)13-22(23)28-25(20)24/h8-14H,1-5,7H3/q+1/i1D3,14D.

What are the key properties of 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 373.51 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 163806644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).