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

C29H38F6N4O6 — CID 87331862

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

1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331862) has the molecular formula C29H38F6N4O6 and a molecular weight of 652.63 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331862
• Molecular Formula: C29H38F6N4O6
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.27
• IUPAC Name: 1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]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)=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H36N4O2.2C2HF3O2/c1-18(30)10-6-4-9-13-22(27-25(31)21-14-16-29(3)17-15-21)24-26-19(2)23(28-24)20-11-7-5-8-12-20;2*3-2(4,5)1(6)7/h5,7-8,11-12,21-22H,4,6,9-10,13-17H2,1-3H3,(H,26,28)(H,27,31);2*(H,6,7)/t22-;;/m0../s1
• InChIKey: CHESBHRGNGEPAF-IKXQUJFKSA-N
• XLogP: -0.10
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	-0.10
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)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331862) is 1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]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)=C(c2ccccc2)[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)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is CHESBHRGNGEPAF-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H36N4O2.2C2HF3O2/c1-18(30)10-6-4-9-13-22(27-25(31)21-14-16-29(3)17-15-21)24-26-19(2)23(28-24)20-11-7-5-8-12-20;2*3-2(4,5)1(6)7/h5,7-8,11-12,21-22H,4,6,9-10,13-17H2,1-3H3,(H,26,28)(H,27,31);2*(H,6,7)/t22-;;/m0../s1.

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

1-methyl-N-[(1S)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 652.63 g/mol, XLogP of -0.10, 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)-1-(4-methyl-5-phenyl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).