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

C33H38F6N4O6 — CID 87331430

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

2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331430) has the molecular formula C33H38F6N4O6 and a molecular weight of 700.68 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331430
• Molecular Formula: C33H38F6N4O6
• Molecular Weight: 700.68 g/mol
• Exact Mass: 700.27
• IUPAC Name: 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1c2ccccc2CC[NH+]1C)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/c1-3-23(34)15-8-5-9-17-25(28-30-20-26(31-28)22-13-6-4-7-14-22)32-29(35)27-24-16-11-10-12-21(24)18-19-33(27)2;2*3-2(4,5)1(6)7/h4,6-7,10-14,16,20,25,27H,3,5,8-9,15,17-19H2,1-2H3,(H,30,31)(H,32,35);2*(H,6,7)/t25-,27?;;/m0../s1
• InChIKey: AHSVHDFPXKGQSS-UREPZUBFSA-N
• XLogP: 0.78
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	0.78
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 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331430) is 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C1c2ccccc2CC[NH+]1C)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 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is AHSVHDFPXKGQSS-UREPZUBFSA-N. The full InChI is InChI=1S/C29H36N4O2.2C2HF3O2/c1-3-23(34)15-8-5-9-17-25(28-30-20-26(31-28)22-13-6-4-7-14-22)32-29(35)27-24-16-11-10-12-21(24)18-19-33(27)2;2*3-2(4,5)1(6)7/h4,6-7,10-14,16,20,25,27H,3,5,8-9,15,17-19H2,1-2H3,(H,30,31)(H,32,35);2*(H,6,7)/t25-,27?;;/m0../s1.

What are the key properties of 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 700.68 g/mol, XLogP of 0.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).