(2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)

C23H22F6N4O6 — CID 87652490

About (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)

(2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate) (PubChem CID 87652490) has the molecular formula C23H22F6N4O6 and a molecular weight of 564.44 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87652490
• Molecular Formula: C23H22F6N4O6
• Molecular Weight: 564.44 g/mol
• Exact Mass: 564.14
• IUPAC Name: (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)
• SMILES: CC1CN(C(=O)c2[nH]c(-c3cc[nH+]cc3)c3cccc[n+]23)CC(C)O1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H20N4O2.2C2HF3O2/c1-13-11-22(12-14(2)25-13)19(24)18-21-17(15-6-8-20-9-7-15)16-5-3-4-10-23(16)18;2*3-2(4,5)1(6)7/h3-10,13-14H,11-12H2,1-2H3;2*(H,6,7)
• InChIKey: DWCCOSIYFBZDEH-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 143.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)?

The IUPAC name of (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate) (CID 87652490) is (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate) is CC1CN(C(=O)c2[nH]c(-c3cc[nH+]cc3)c3cccc[n+]23)CC(C)O1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)?

The InChIKey is DWCCOSIYFBZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.2C2HF3O2/c1-13-11-22(12-14(2)25-13)19(24)18-21-17(15-6-8-20-9-7-15)16-5-3-4-10-23(16)18;2*3-2(4,5)1(6)7/h3-10,13-14H,11-12H2,1-2H3;2*(H,6,7).

What are the key properties of (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate)?

(2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate) has a molecular weight of 564.44 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylmorpholin-4-yl)-(1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87652490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).