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

C34H42F6N4O6 — CID 87331314

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

1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331314) has the molecular formula C34H42F6N4O6 and a molecular weight of 716.72 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331314
• Molecular Formula: C34H42F6N4O6
• Molecular Weight: 716.72 g/mol
• Exact Mass: 716.30
• IUPAC Name: 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCCC(=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/C30H40N4O2.2C2HF3O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25;2*3-2(4,5)1(6)7/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36);2*(H,6,7)/t27-;;/m0../s1
• InChIKey: UTOOPMDKJHWYNT-LPCSYZHESA-N
• XLogP: 1.44
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.72
LogP ≤ 5	1.44
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-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331314) is 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CCCC(=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-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is UTOOPMDKJHWYNT-LPCSYZHESA-N. The full InChI is InChI=1S/C30H40N4O2.2C2HF3O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25;2*3-2(4,5)1(6)7/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36);2*(H,6,7)/t27-;;/m0../s1.

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

1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 716.72 g/mol, XLogP of 1.44, 12 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-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).