1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C28H36F6N4O6 — CID 87331381

About 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331381) has the molecular formula C28H36F6N4O6 and a molecular weight of 638.61 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331381
• Molecular Formula: C28H36F6N4O6
• Molecular Weight: 638.61 g/mol
• Exact Mass: 638.25
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CCC[NH+](C)C1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H34N4O2.2C2HF3O2/c1-18(29)10-5-3-8-14-21(27-24(30)20-13-9-15-28(2)17-20)23-25-16-22(26-23)19-11-6-4-7-12-19;2*3-2(4,5)1(6)7/h4,6-7,11-12,16,20-21H,3,5,8-10,13-15,17H2,1-2H3,(H,25,26)(H,27,30);2*(H,6,7)/t20?,21-;;/m0../s1
• InChIKey: ZPSCRMLQGBVVMD-GYIFGGPFSA-N
• XLogP: -0.49
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.61
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331381) is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C1CCC[NH+](C)C1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is ZPSCRMLQGBVVMD-GYIFGGPFSA-N. The full InChI is InChI=1S/C24H34N4O2.2C2HF3O2/c1-18(29)10-5-3-8-14-21(27-24(30)20-13-9-15-28(2)17-20)23-25-16-22(26-23)19-11-6-4-7-12-19;2*3-2(4,5)1(6)7/h4,6-7,11-12,16,20-21H,3,5,8-10,13-15,17H2,1-2H3,(H,25,26)(H,27,30);2*(H,6,7)/t20?,21-;;/m0../s1.

What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 638.61 g/mol, XLogP of -0.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]piperidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).