4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium

C32H32NO+ — CID 167357903

About 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium

4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 167357903) has the molecular formula C32H32NO+ and a molecular weight of 455.67 g/mol. Its IUPAC name is 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 167357903
• Molecular Formula: C32H32NO+
• Molecular Weight: 455.67 g/mol
• Exact Mass: 455.30
• IUPAC Name: 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1cc(-c2c(C)ccc3c2oc2c(-c4c([2H])c([2H])c(C5([2H])CCCCC5)c([2H])c4[2H])cccc23)[n+](C)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C32H32NO/c1-21-12-19-29(33(3)20-21)30-22(2)13-18-28-27-11-7-10-26(31(27)34-32(28)30)25-16-14-24(15-17-25)23-8-5-4-6-9-23/h7,10-20,23H,4-6,8-9H2,1-3H3/q+1/i1D3,12D,14D,15D,16D,17D,23D
• InChIKey: XINGVHWRHGGWIT-OKUPCURESA-N
• XLogP: 8.41
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.67
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium (CID 167357903) is 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1cc(-c2c(C)ccc3c2oc2c(-c4c([2H])c([2H])c(C5([2H])CCCCC5)c([2H])c4[2H])cccc23)[n+](C)cc1C([2H])([2H])[2H].

What is the InChIKey of 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is XINGVHWRHGGWIT-OKUPCURESA-N. The full InChI is InChI=1S/C32H32NO/c1-21-12-19-29(33(3)20-21)30-22(2)13-18-28-27-11-7-10-26(31(27)34-32(28)30)25-16-14-24(15-17-25)23-8-5-4-6-9-23/h7,10-20,23H,4-6,8-9H2,1-3H3/q+1/i1D3,12D,14D,15D,16D,17D,23D.

What are the key properties of 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 455.67 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 167357903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).