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

C22H28F6N4O6 — CID 87651490

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

N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87651490) has the molecular formula C22H28F6N4O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87651490
• Molecular Formula: C22H28F6N4O6
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(NC(=O)c1[nH]c([NH+]2CCOCC2)[n+]2ccccc12)C(C)(C)C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H26N4O2.2C2HF3O2/c1-13(18(2,3)4)19-16(23)15-14-7-5-6-8-22(14)17(20-15)21-9-11-24-12-10-21;2*3-2(4,5)1(6)7/h5-8,13H,9-12H2,1-4H3,(H,19,23);2*(H,6,7)
• InChIKey: HDCBXAJGUUJDOE-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 142.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	-0.94
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-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87651490) is N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is CC(NC(=O)c1[nH]c([NH+]2CCOCC2)[n+]2ccccc12)C(C)(C)C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

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

The InChIKey is HDCBXAJGUUJDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.2C2HF3O2/c1-13(18(2,3)4)19-16(23)15-14-7-5-6-8-22(14)17(20-15)21-9-11-24-12-10-21;2*3-2(4,5)1(6)7/h5-8,13H,9-12H2,1-4H3,(H,19,23);2*(H,6,7).

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

N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 558.48 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbutan-2-yl)-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87651490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).