1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C34H40F6N4O6 — CID 87331634

About 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331634) has the molecular formula C34H40F6N4O6 and a molecular weight of 714.70 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331634
• Molecular Formula: C34H40F6N4O6
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.29
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc(-c3ccccc3)cc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H38N4O2.2C2HF3O2/c1-22(35)9-5-3-8-12-27(33-30(36)26-17-19-34(2)20-18-26)29-31-21-28(32-29)25-15-13-24(14-16-25)23-10-6-4-7-11-23;2*3-2(4,5)1(6)7/h4,6-7,10-11,13-16,21,26-27H,3,5,8-9,12,17-20H2,1-2H3,(H,31,32)(H,33,36);2*(H,6,7)/t27-;;/m0../s1
• InChIKey: UXDFSSZDDKZUHM-LPCSYZHESA-N
• XLogP: 1.17
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	1.17
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 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331634) is 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc(-c3ccccc3)cc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is UXDFSSZDDKZUHM-LPCSYZHESA-N. The full InChI is InChI=1S/C30H38N4O2.2C2HF3O2/c1-22(35)9-5-3-8-12-27(33-30(36)26-17-19-34(2)20-18-26)29-31-21-28(32-29)25-15-13-24(14-16-25)23-10-6-4-7-11-23;2*3-2(4,5)1(6)7/h4,6-7,10-11,13-16,21,26-27H,3,5,8-9,12,17-20H2,1-2H3,(H,31,32)(H,33,36);2*(H,6,7)/t27-;;/m0../s1.

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

1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 714.70 g/mol, XLogP of 1.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).