7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile

C25H25N2O+ — CID 164777915

About 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile

7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile (PubChem CID 164777915) has the molecular formula C25H25N2O+ and a molecular weight of 374.52 g/mol. Its IUPAC name is 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile
• PubChem CID: 164777915
• Molecular Formula: C25H25N2O+
• Molecular Weight: 374.52 g/mol
• Exact Mass: 374.23
• IUPAC Name: 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile
• SMILES: [2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+](C)c1[2H]
• InChI: InChI=1S/C25H25N2O/c1-16-9-10-19-23-18(15-26)7-6-8-21(23)28-24(19)22(16)20-13-17(11-12-27(20)5)14-25(2,3)4/h6-13H,14H2,1-5H3/q+1/i11D,12D,13D,14D2
• InChIKey: QGJHXFDWKIMLDY-HQMUZNGPSA-N
• XLogP: 5.85
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.52
LogP ≤ 5	5.85
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 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile?

The IUPAC name of 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile (CID 164777915) is 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile.

What is the SMILES notation for 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile?

The canonical SMILES for 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile is [2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+](C)c1[2H].

What is the InChIKey of 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile?

The InChIKey is QGJHXFDWKIMLDY-HQMUZNGPSA-N. The full InChI is InChI=1S/C25H25N2O/c1-16-9-10-19-23-18(15-26)7-6-8-21(23)28-24(19)22(16)20-13-17(11-12-27(20)5)14-25(2,3)4/h6-13H,14H2,1-5H3/q+1/i11D,12D,13D,14D2.

What are the key properties of 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile?

7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile has a molecular weight of 374.52 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile is sourced from PubChem (CID 164777915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).