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

C29H38F6N4O6 — CID 87331539

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331539) has the molecular formula C29H38F6N4O6 and a molecular weight of 652.63 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331539
• Molecular Formula: C29H38F6N4O6
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.27
• IUPAC Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CCCCC1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H36N4O2.2C2HF3O2/c1-20(30)11-5-2-8-14-22(27-24(31)15-18-29-16-9-4-10-17-29)25-26-19-23(28-25)21-12-6-3-7-13-21;2*3-2(4,5)1(6)7/h3,6-7,12-13,19,22H,2,4-5,8-11,14-18H2,1H3,(H,26,28)(H,27,31);2*(H,6,7)/t22-;;/m0../s1
• InChIKey: JIOLEPBAVZBSTH-IKXQUJFKSA-N
• XLogP: 0.04
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.63
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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate) (CID 87331539) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CCCCC1)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)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is JIOLEPBAVZBSTH-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H36N4O2.2C2HF3O2/c1-20(30)11-5-2-8-14-22(27-24(31)15-18-29-16-9-4-10-17-29)25-26-19-23(28-25)21-12-6-3-7-13-21;2*3-2(4,5)1(6)7/h3,6-7,12-13,19,22H,2,4-5,8-11,14-18H2,1H3,(H,26,28)(H,27,31);2*(H,6,7)/t22-;;/m0../s1.

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 652.63 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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).