2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C24H23N2O+ — CID 154615544

About 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 154615544) has the molecular formula C24H23N2O+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 154615544
• Molecular Formula: C24H23N2O+
• Molecular Weight: 357.47 g/mol
• Exact Mass: 357.19
• IUPAC Name: 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])(c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1[N+]#[C-])C(C)C
• InChI: InChI=1S/C24H23N2O/c1-15(2)14-17-10-12-19-18-11-9-16(3)21(20-8-6-7-13-26(20)5)23(18)27-24(19)22(17)25-4/h6-13,15H,14H2,1-3,5H3/q+1/i14D2
• InChIKey: CDSLWQIOTKZCPS-FNHLFAINSA-N
• XLogP: 6.14
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.47
LogP ≤ 5	6.14
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 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 154615544) is 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C([2H])(c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1[N+]#[C-])C(C)C.

What is the InChIKey of 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is CDSLWQIOTKZCPS-FNHLFAINSA-N. The full InChI is InChI=1S/C24H23N2O/c1-15(2)14-17-10-12-19-18-11-9-16(3)21(20-8-6-7-13-26(20)5)23(18)27-24(19)22(17)25-4/h6-13,15H,14H2,1-3,5H3/q+1/i14D2.

What are the key properties of 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 357.47 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154615544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).