3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

C28H31N2O+ — CID 163617480

About 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163617480) has the molecular formula C28H31N2O+ and a molecular weight of 417.61 g/mol. Its IUPAC name is 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163617480
• Molecular Formula: C28H31N2O+
• Molecular Weight: 417.61 g/mol
• Exact Mass: 417.28
• IUPAC Name: 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(C)cc([N+]#[C-])cc12
• InChI: InChI=1S/C28H31N2O/c1-16-10-11-22-23-14-21(29-8)12-17(2)26(23)31-27(22)25(16)24-13-20(15-28(5,6)7)18(3)19(4)30(24)9/h10-14H,15H2,1-7,9H3/q+1/i3D3,13D,15D2
• InChIKey: XZHYJKAYOPBWHI-ISFGUNOFSA-N
• XLogP: 7.45
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.61
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 163617480) is 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(C)cc([N+]#[C-])cc12.

What is the InChIKey of 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is XZHYJKAYOPBWHI-ISFGUNOFSA-N. The full InChI is InChI=1S/C28H31N2O/c1-16-10-11-22-23-14-21(29-8)12-17(2)26(23)31-27(22)25(16)24-13-20(15-28(5,6)7)18(3)19(4)30(24)9/h10-14H,15H2,1-7,9H3/q+1/i3D3,13D,15D2.

What are the key properties of 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 417.61 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163617480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).