3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)

C30H38F6N4O6 — CID 87331318

About 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)

3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331318) has the molecular formula C30H38F6N4O6 and a molecular weight of 664.64 g/mol. Its IUPAC name is 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331318
• Molecular Formula: C30H38F6N4O6
• Molecular Weight: 664.64 g/mol
• Exact Mass: 664.27
• IUPAC Name: 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CC2CCC1C2)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C26H36N4O2.2C2HF3O2/c1-19(31)8-4-2-7-11-23(26-27-17-24(29-26)21-9-5-3-6-10-21)28-25(32)14-15-30-18-20-12-13-22(30)16-20;2*3-2(4,5)1(6)7/h3,5-6,9-10,17,20,22-23H,2,4,7-8,11-16,18H2,1H3,(H,27,29)(H,28,32);2*(H,6,7)/t20?,22?,23-;;/m0../s1
• InChIKey: VGHDWDQSPZZMHG-RIDXUWDJSA-N
• XLogP: 0.04
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	0.04
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 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate) (CID 87331318) is 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CC2CCC1C2)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 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is VGHDWDQSPZZMHG-RIDXUWDJSA-N. The full InChI is InChI=1S/C26H36N4O2.2C2HF3O2/c1-19(31)8-4-2-7-11-23(26-27-17-24(29-26)21-9-5-3-6-10-21)28-25(32)14-15-30-18-20-12-13-22(30)16-20;2*3-2(4,5)1(6)7/h3,5-6,9-10,17,20,22-23H,2,4,7-8,11-16,18H2,1H3,(H,27,29)(H,28,32);2*(H,6,7)/t20?,22?,23-;;/m0../s1.

What are the key properties of 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate)?

3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 664.64 g/mol, XLogP of 0.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-azoniabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]propanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).