3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium

C26H27N2O+ — CID 163862881

About 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium

3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163862881) has the molecular formula C26H27N2O+ and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163862881
• Molecular Formula: C26H27N2O+
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc([N+]#[C-])cc(C)c12
• InChI: InChI=1S/C26H27N2O/c1-14(2)21-13-22(28(8)18(6)17(21)5)25-15(3)9-10-20-24-16(4)11-19(27-7)12-23(24)29-26(20)25/h9-14H,1-6,8H3/q+1/i1D3,5D3,13D,14D
• InChIKey: LXHWLYWCMXAMMF-WHKGWRRGSA-N
• XLogP: 6.99
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	6.99
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-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 163862881) is 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc([N+]#[C-])cc(C)c12.

What is the InChIKey of 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is LXHWLYWCMXAMMF-WHKGWRRGSA-N. The full InChI is InChI=1S/C26H27N2O/c1-14(2)21-13-22(28(8)18(6)17(21)5)25-15(3)9-10-20-24-16(4)11-19(27-7)12-23(24)29-26(20)25/h9-14H,1-6,8H3/q+1/i1D3,5D3,13D,14D.

What are the key properties of 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium?

3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 391.56 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163862881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).