1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C33H40F6N4O6 — CID 87331395

About 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331395) has the molecular formula C33H40F6N4O6 and a molecular weight of 702.69 g/mol. Its IUPAC name is 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331395
• Molecular Formula: C33H40F6N4O6
• Molecular Weight: 702.69 g/mol
• Exact Mass: 702.29
• IUPAC Name: 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H38N4O2.2C2HF3O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24;2*3-2(4,5)1(6)7/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35);2*(H,6,7)/t26-;;/m1../s1
• InChIKey: STCRPEVTDANZBG-FBHGDYMESA-N
• XLogP: 1.05
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.69
LogP ≤ 5	1.05
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-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331395) is 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

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

The InChIKey is STCRPEVTDANZBG-FBHGDYMESA-N. The full InChI is InChI=1S/C29H38N4O2.2C2HF3O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24;2*3-2(4,5)1(6)7/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35);2*(H,6,7)/t26-;;/m1../s1.

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

1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 702.69 g/mol, XLogP of 1.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).