6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile

C26H27N2O+ — CID 163887829

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

6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile (PubChem CID 163887829) has the molecular formula C26H27N2O+ and a molecular weight of 391.56 g/mol. Its IUPAC name is 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile
• PubChem CID: 163887829
• Molecular Formula: C26H27N2O+
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile
• SMILES: [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(C)ccc(C#N)c12
• InChI: InChI=1S/C26H27N2O/c1-14(2)21-12-22(28(7)18(6)17(21)5)23-15(3)9-11-20-24-19(13-27)10-8-16(4)25(24)29-26(20)23/h8-12,14H,1-7H3/q+1/i1D3,5D3,12D,14D
• InChIKey: KDCPQEIVNDJLOP-CDEFVXEWSA-N
• XLogP: 6.31
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile?

The IUPAC name of 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile (CID 163887829) is 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile.

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

The canonical SMILES for 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile is [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(C)ccc(C#N)c12.

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

The InChIKey is KDCPQEIVNDJLOP-CDEFVXEWSA-N. The full InChI is InChI=1S/C26H27N2O/c1-14(2)21-12-22(28(7)18(6)17(21)5)23-15(3)9-11-20-24-19(13-27)10-8-16(4)25(24)29-26(20)23/h8-12,14H,1-7H3/q+1/i1D3,5D3,12D,14D.

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

6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile has a molecular weight of 391.56 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 163887829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).