4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium

C28H31N2O+ — CID 163739012

About 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium

4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium (PubChem CID 163739012) has the molecular formula C28H31N2O+ and a molecular weight of 417.61 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
• PubChem CID: 163739012
• Molecular Formula: C28H31N2O+
• Molecular Weight: 417.61 g/mol
• Exact Mass: 417.28
• IUPAC Name: 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
• SMILES: [2H]C([2H])(c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(C([2H])(C)C([2H])([2H])[2H])cc23)c1)C(C)C
• InChI: InChI=1S/C28H31N2O/c1-16(2)11-20-12-19(6)30(8)25(13-20)27-18(5)9-10-21-23-14-22(17(3)4)24(29-7)15-26(23)31-28(21)27/h9-10,12-17H,11H2,1-6,8H3/q+1/i3D3,11D2,17D
• InChIKey: MMGPFCRVEYJQLL-UARNUVFISA-N
• XLogP: 7.57
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.61
LogP ≤ 5	7.57
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 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium (CID 163739012) is 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium.

What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?

The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium is [2H]C([2H])(c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(C([2H])(C)C([2H])([2H])[2H])cc23)c1)C(C)C.

What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?

The InChIKey is MMGPFCRVEYJQLL-UARNUVFISA-N. The full InChI is InChI=1S/C28H31N2O/c1-16(2)11-20-12-19(6)30(8)25(13-20)27-18(5)9-10-21-23-14-22(17(3)4)24(29-7)15-26(23)31-28(21)27/h9-10,12-17H,11H2,1-6,8H3/q+1/i3D3,11D2,17D.

What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?

4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium has a molecular weight of 417.61 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 163739012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).