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

C27H34F6N4O6 — CID 87331355

About 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331355) has the molecular formula C27H34F6N4O6 and a molecular weight of 624.58 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331355
• Molecular Formula: C27H34F6N4O6
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.24
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CC[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/C23H32N4O2.2C2HF3O2/c1-17(28)9-5-3-8-12-20(26-23(29)19-13-14-27(2)16-19)22-24-15-21(25-22)18-10-6-4-7-11-18;2*3-2(4,5)1(6)7/h4,6-7,10-11,15,19-20H,3,5,8-9,12-14,16H2,1-2H3,(H,24,25)(H,26,29);2*(H,6,7)/t19?,20-;;/m0../s1
• InChIKey: JXXISHLEFUAMRV-IBLMOLTLSA-N
• XLogP: -0.88
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	-0.88
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]pyrrolidin-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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331355) is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C1CC[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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is JXXISHLEFUAMRV-IBLMOLTLSA-N. The full InChI is InChI=1S/C23H32N4O2.2C2HF3O2/c1-17(28)9-5-3-8-12-20(26-23(29)19-13-14-27(2)16-19)22-24-15-21(25-22)18-10-6-4-7-11-18;2*3-2(4,5)1(6)7/h4,6-7,10-11,15,19-20H,3,5,8-9,12-14,16H2,1-2H3,(H,24,25)(H,26,29);2*(H,6,7)/t19?,20-;;/m0../s1.

What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyrrolidin-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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 624.58 g/mol, XLogP of -0.88, 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]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).