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

C29H35F9N4O6 — CID 87331805

About 1-methyl-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331805) has the molecular formula C29H35F9N4O6 and a molecular weight of 706.60 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331805
• Molecular Formula: C29H35F9N4O6
• Molecular Weight: 706.60 g/mol
• Exact Mass: 706.24
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H33F3N4O2.2C2HF3O2/c1-17(33)6-4-3-5-7-21(31-24(34)19-12-14-32(2)15-13-19)23-29-16-22(30-23)18-8-10-20(11-9-18)25(26,27)28;2*3-2(4,5)1(6)7/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,29,30)(H,31,34);2*(H,6,7)/t21-;;/m0../s1
• InChIKey: SYHFUWZOQIKVGZ-FGJQBABTSA-N
• XLogP: 0.53
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.60
LogP ≤ 5	0.53
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331805) is 1-methyl-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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(C(F)(F)F)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-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is SYHFUWZOQIKVGZ-FGJQBABTSA-N. The full InChI is InChI=1S/C25H33F3N4O2.2C2HF3O2/c1-17(33)6-4-3-5-7-21(31-24(34)19-12-14-32(2)15-13-19)23-29-16-22(30-23)18-8-10-20(11-9-18)25(26,27)28;2*3-2(4,5)1(6)7/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,29,30)(H,31,34);2*(H,6,7)/t21-;;/m0../s1.

What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-[5-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 706.60 g/mol, XLogP of 0.53, 10 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-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).