6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile

C33H33N2O+ — CID 169301405

About 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile

6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile (PubChem CID 169301405) has the molecular formula C33H33N2O+ and a molecular weight of 481.69 g/mol. Its IUPAC name is 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
• PubChem CID: 169301405
• Molecular Formula: C33H33N2O+
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.31
• IUPAC Name: 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
• SMILES: [2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1cc(-c2c(C)ccc3c2oc2ccc(C#N)cc23)[n+](C)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C33H33N2O/c1-20-8-11-26-28-15-24(18-34)10-13-30(28)36-32(26)31(20)29-16-27(22(3)19-35(29)7)25-12-9-23(14-21(25)2)17-33(4,5)6/h8-16,19H,17H2,1-7H3/q+1/i2D3,3D3,17D2
• InChIKey: ZEGSUPSSKKBIDG-HZCNDBOPSA-N
• XLogP: 8.13
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	8.13
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-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?

The IUPAC name of 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile (CID 169301405) is 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile.

What is the SMILES notation for 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?

The canonical SMILES for 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile is [2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1cc(-c2c(C)ccc3c2oc2ccc(C#N)cc23)[n+](C)cc1C([2H])([2H])[2H].

What is the InChIKey of 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?

The InChIKey is ZEGSUPSSKKBIDG-HZCNDBOPSA-N. The full InChI is InChI=1S/C33H33N2O/c1-20-8-11-26-28-15-24(18-34)10-13-30(28)36-32(26)31(20)29-16-27(22(3)19-35(29)7)25-12-9-23(14-21(25)2)17-33(4,5)6/h8-16,19H,17H2,1-7H3/q+1/i2D3,3D3,17D2.

What are the key properties of 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?

6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile has a molecular weight of 481.69 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile is sourced from PubChem (CID 169301405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).