N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate

C26H36F3N4O4+ — CID 158234552

About N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate

N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate (PubChem CID 158234552) has the molecular formula C26H36F3N4O4+ and a molecular weight of 525.59 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate
• PubChem CID: 158234552
• Molecular Formula: C26H36F3N4O4+
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate
• SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(C[NH+]2CCC(O)CC2)c2cccc[n+]12.O=C([O-])C(F)(F)F.[H][H]
• InChI: InChI=1S/C24H32N4O2.C2HF3O2.H2/c29-19-4-7-27(8-5-19)15-20-21-3-1-2-6-28(21)22(25-20)23(30)26-24-12-16-9-17(13-24)11-18(10-16)14-24;3-2(4,5)1(6)7;/h1-3,6,16-19,29H,4-5,7-15H2,(H,26,30);(H,6,7);1H/p+1
• InChIKey: JRPZHITXQKOMLF-UHFFFAOYSA-O
• XLogP: 0.54
• TPSA: 113.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate?

The IUPAC name of N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate (CID 158234552) is N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate.

What is the SMILES notation for N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate?

The canonical SMILES for N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate is O=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(C[NH+]2CCC(O)CC2)c2cccc[n+]12.O=C([O-])C(F)(F)F.[H][H].

What is the InChIKey of N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate?

The InChIKey is JRPZHITXQKOMLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N4O2.C2HF3O2.H2/c29-19-4-7-27(8-5-19)15-20-21-3-1-2-6-28(21)22(25-20)23(30)26-24-12-16-9-17(13-24)11-18(10-16)14-24;3-2(4,5)1(6)7;/h1-3,6,16-19,29H,4-5,7-15H2,(H,26,30);(H,6,7);1H/p+1.

What are the key properties of N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate?

N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate has a molecular weight of 525.59 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate is sourced from PubChem (CID 158234552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).