N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate

C28H33F3N4O5 — CID 87331330

About N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate

N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate (PubChem CID 87331330) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate
• PubChem CID: 87331330
• Molecular Formula: C28H33F3N4O5
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.24
• IUPAC Name: N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C(=O)N(C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C26H32N4O3.C2HF3O2/c1-4-21(31)12-6-5-7-13-22(29-25(32)26(33)30(2)3)24-27-17-23(28-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,27,28)(H,29,32);(H,6,7)/t22-;/m0./s1
• InChIKey: WPXWXSIWZLDDPQ-FTBISJDPSA-N
• XLogP: 1.91
• TPSA: 135.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate?

The IUPAC name of N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate (CID 87331330) is N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate?

The canonical SMILES for N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)C(=O)N(C)C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate?

The InChIKey is WPXWXSIWZLDDPQ-FTBISJDPSA-N. The full InChI is InChI=1S/C26H32N4O3.C2HF3O2/c1-4-21(31)12-6-5-7-13-22(29-25(32)26(33)30(2)3)24-27-17-23(28-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,27,28)(H,29,32);(H,6,7)/t22-;/m0./s1.

What are the key properties of N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate?

N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate has a molecular weight of 562.59 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).