8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile

C25H26N3O+ — CID 163772534

About 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile

8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile (PubChem CID 163772534) has the molecular formula C25H26N3O+ and a molecular weight of 388.53 g/mol. Its IUPAC name is 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile
• PubChem CID: 163772534
• Molecular Formula: C25H26N3O+
• Molecular Weight: 388.53 g/mol
• Exact Mass: 388.23
• IUPAC Name: 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile
• SMILES: [2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2c(C)ccc3c2oc2nccc(C#N)c23)[n+](C)c1C
• InChI: InChI=1S/C25H26N3O/c1-15-7-8-19-22-18(14-26)9-10-27-24(22)29-23(19)21(15)20-12-17(13-25(3,4)5)11-16(2)28(20)6/h7-12H,13H2,1-6H3/q+1/i11D,12D,13D2
• InChIKey: BOGYCMQDNBJXHH-IPYDUTDKSA-N
• XLogP: 5.55
• TPSA: 53.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile?

The IUPAC name of 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile (CID 163772534) is 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile.

What is the SMILES notation for 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile?

The canonical SMILES for 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile is [2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2c(C)ccc3c2oc2nccc(C#N)c23)[n+](C)c1C.

What is the InChIKey of 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile?

The InChIKey is BOGYCMQDNBJXHH-IPYDUTDKSA-N. The full InChI is InChI=1S/C25H26N3O/c1-15-7-8-19-22-18(14-26)9-10-27-24(22)29-23(19)21(15)20-12-17(13-25(3,4)5)11-16(2)28(20)6/h7-12H,13H2,1-6H3/q+1/i11D,12D,13D2.

What are the key properties of 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile?

8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile has a molecular weight of 388.53 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 163772534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).