4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C29H27F3N+ — CID 171723757

About 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 171723757) has the molecular formula C29H27F3N+ and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 171723757
• Molecular Formula: C29H27F3N+
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.26
• IUPAC Name: 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccc(C([2H])([2H])C(F)(F)F)cc2)cc(C([2H])([2H])[2H])c1-c1cc[n+](C)c(-c2ccccc2C)c1
• InChI: InChI=1S/C29H27F3N/c1-19-7-5-6-8-26(19)27-17-24(13-14-33(27)4)28-20(2)15-25(16-21(28)3)23-11-9-22(10-12-23)18-29(30,31)32/h5-17H,18H2,1-4H3/q+1/i2D3,3D3,18D2
• InChIKey: CCFQGVGOLVNXOO-JNXHCQNGSA-N
• XLogP: 7.54
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 171723757) is 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2ccc(C([2H])([2H])C(F)(F)F)cc2)cc(C([2H])([2H])[2H])c1-c1cc[n+](C)c(-c2ccccc2C)c1.

What is the InChIKey of 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is CCFQGVGOLVNXOO-JNXHCQNGSA-N. The full InChI is InChI=1S/C29H27F3N/c1-19-7-5-6-8-26(19)27-17-24(13-14-33(27)4)28-20(2)15-25(16-21(28)3)23-11-9-22(10-12-23)18-29(30,31)32/h5-17H,18H2,1-4H3/q+1/i2D3,3D3,18D2.

What are the key properties of 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 454.58 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 171723757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).