3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C26H23F3N4O4 — CID 67194874

About 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67194874) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67194874
• Molecular Formula: C26H23F3N4O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3ccc(-c4cc[n+]([O-])cc4)cc3)CC2)c1
• InChI: InChI=1S/C24H22N4O2.C2HF3O2/c25-23(26)22-3-1-2-21(16-22)19-8-12-27(13-9-19)24(29)20-6-4-17(5-7-20)18-10-14-28(30)15-11-18;3-2(4,5)1(6)7/h1-8,10-11,14-16H,9,12-13H2,(H3,25,26);(H,6,7)
• InChIKey: BKXHOHOIERISPI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67194874) is 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3ccc(-c4cc[n+]([O-])cc4)cc3)CC2)c1.

What is the InChIKey of 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is BKXHOHOIERISPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.C2HF3O2/c25-23(26)22-3-1-2-21(16-22)19-8-12-27(13-9-19)24(29)20-6-4-17(5-7-20)18-10-14-28(30)15-11-18;3-2(4,5)1(6)7/h1-8,10-11,14-16H,9,12-13H2,(H3,25,26);(H,6,7).

What are the key properties of 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67194874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).