N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)

C33H38F6N4O6 — CID 87331367

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331367) has the molecular formula C33H38F6N4O6 and a molecular weight of 700.68 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331367
• Molecular Formula: C33H38F6N4O6
• Molecular Weight: 700.68 g/mol
• Exact Mass: 700.27
• IUPAC Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C[NH+]1CCc2ccccc2C1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H36N4O2.2C2HF3O2/c1-2-25(34)15-7-4-8-16-26(29-30-19-27(32-29)23-12-5-3-6-13-23)31-28(35)21-33-18-17-22-11-9-10-14-24(22)20-33;2*3-2(4,5)1(6)7/h3,5-6,9-14,19,26H,2,4,7-8,15-18,20-21H2,1H3,(H,30,32)(H,31,35);2*(H,6,7)/t26-;;/m0../s1
• InChIKey: DBRQMYQRMODLCD-ROPHLPQBSA-N
• XLogP: 0.61
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	0.61
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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate) (CID 87331367) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(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-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C[NH+]1CCc2ccccc2C1)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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is DBRQMYQRMODLCD-ROPHLPQBSA-N. The full InChI is InChI=1S/C29H36N4O2.2C2HF3O2/c1-2-25(34)15-7-4-8-16-26(29-30-19-27(32-29)23-12-5-3-6-13-23)31-28(35)21-33-18-17-22-11-9-10-14-24(22)20-33;2*3-2(4,5)1(6)7/h3,5-6,9-14,19,26H,2,4,7-8,15-18,20-21H2,1H3,(H,30,32)(H,31,35);2*(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-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate)?

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 700.68 g/mol, XLogP of 0.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).