3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

C27H29N2O+ — CID 163747269

About 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163747269) has the molecular formula C27H29N2O+ and a molecular weight of 403.58 g/mol. Its IUPAC name is 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163747269
• Molecular Formula: C27H29N2O+
• Molecular Weight: 403.58 g/mol
• Exact Mass: 403.27
• IUPAC Name: 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C)c2c1oc1cc([N+]#[C-])ccc12
• InChI: InChI=1S/C27H29N2O/c1-15(2)11-20-13-23(29(8)19(6)18(20)5)26-17(4)12-16(3)25-22-10-9-21(28-7)14-24(22)30-27(25)26/h9-10,12-15H,11H2,1-6,8H3/q+1/i5D3,11D2,13D
• InChIKey: LKQRHFJBUZKNQE-APSCIXSNSA-N
• XLogP: 7.06
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.58
LogP ≤ 5	7.06
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-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 163747269) is 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C)c2c1oc1cc([N+]#[C-])ccc12.

What is the InChIKey of 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is LKQRHFJBUZKNQE-APSCIXSNSA-N. The full InChI is InChI=1S/C27H29N2O/c1-15(2)11-20-13-23(29(8)19(6)18(20)5)26-17(4)12-16(3)25-22-10-9-21(28-7)14-24(22)30-27(25)26/h9-10,12-15H,11H2,1-6,8H3/q+1/i5D3,11D2,13D.

What are the key properties of 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 403.58 g/mol, XLogP of 7.06, 4 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-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163747269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).