6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile

C25H25N2O+ — CID 163568438

About 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile

6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile (PubChem CID 163568438) has the molecular formula C25H25N2O+ and a molecular weight of 373.51 g/mol. Its IUPAC name is 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
• PubChem CID: 163568438
• Molecular Formula: C25H25N2O+
• Molecular Weight: 373.51 g/mol
• Exact Mass: 373.22
• IUPAC Name: 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
• SMILES: [2H]c1c(C([2H])([2H])C(C)C)c([2H])c(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+](C)c1C
• InChI: InChI=1S/C25H25N2O/c1-15(2)11-18-12-17(4)27(5)21(13-18)23-16(3)9-10-20-24-19(14-26)7-6-8-22(24)28-25(20)23/h6-10,12-13,15H,11H2,1-5H3/q+1/i11D2,12D,13D
• InChIKey: SVAZGTRSCDNBTN-QWQHLHBFSA-N
• XLogP: 5.76
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.51
LogP ≤ 5	5.76
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-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

The IUPAC name of 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile (CID 163568438) is 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile.

What is the SMILES notation for 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

The canonical SMILES for 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile is [2H]c1c(C([2H])([2H])C(C)C)c([2H])c(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+](C)c1C.

What is the InChIKey of 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

The InChIKey is SVAZGTRSCDNBTN-QWQHLHBFSA-N. The full InChI is InChI=1S/C25H25N2O/c1-15(2)11-18-12-17(4)27(5)21(13-18)23-16(3)9-10-20-24-19(14-26)7-6-8-22(24)28-25(20)23/h6-10,12-13,15H,11H2,1-5H3/q+1/i11D2,12D,13D.

What are the key properties of 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile has a molecular weight of 373.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 163568438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).