N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate

C31H33F3N4O4 — CID 87331282

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate (PubChem CID 87331282) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate
• PubChem CID: 87331282
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1cnc2ccccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H32N4O2.C2HF3O2/c1-2-24(34)14-7-4-8-16-26(29-31-20-27(33-29)22-11-5-3-6-12-22)32-28(35)18-21-17-23-13-9-10-15-25(23)30-19-21;3-2(4,5)1(6)7/h3,5-6,9-13,15,17,19-20,26H,2,4,7-8,14,16,18H2,1H3,(H,31,33)(H,32,35);(H,6,7)/t26-;/m0./s1
• InChIKey: UPQCYXPRWCDPQQ-SNYZSRNZSA-N
• XLogP: 3.46
• TPSA: 128.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate (CID 87331282) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cc1cnc2ccccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate?

The InChIKey is UPQCYXPRWCDPQQ-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H32N4O2.C2HF3O2/c1-2-24(34)14-7-4-8-16-26(29-31-20-27(33-29)22-11-5-3-6-12-22)32-28(35)18-21-17-23-13-9-10-15-25(23)30-19-21;3-2(4,5)1(6)7/h3,5-6,9-13,15,17,19-20,26H,2,4,7-8,14,16,18H2,1H3,(H,31,33)(H,32,35);(H,6,7)/t26-;/m0./s1.

What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate?

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate has a molecular weight of 582.62 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-quinolin-3-ylacetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).