N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C25H26F6N4O6 — CID 87651724

About N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87651724) has the molecular formula C25H26F6N4O6 and a molecular weight of 592.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87651724
• Molecular Formula: C25H26F6N4O6
• Molecular Weight: 592.49 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: Cc1cccc(NC(=O)c2[nH]c(C[NH+]3CCOCC3)c3cccc[n+]23)c1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H24N4O2.2C2HF3O2/c1-15-6-5-7-17(16(15)2)23-21(26)20-22-18(14-24-10-12-27-13-11-24)19-8-3-4-9-25(19)20;2*3-2(4,5)1(6)7/h3-9H,10-14H2,1-2H3,(H,23,26);2*(H,6,7)
• InChIKey: UMFJKQNHHDAUHX-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 142.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
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 N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87651724) is N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is Cc1cccc(NC(=O)c2[nH]c(C[NH+]3CCOCC3)c3cccc[n+]23)c1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is UMFJKQNHHDAUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.2C2HF3O2/c1-15-6-5-7-17(16(15)2)23-21(26)20-22-18(14-24-10-12-27-13-11-24)19-8-3-4-9-25(19)20;2*3-2(4,5)1(6)7/h3-9H,10-14H2,1-2H3,(H,23,26);2*(H,6,7).

What are the key properties of N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 592.49 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87651724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).