2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate

C26H28F3N3O6 — CID 86627966

About 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate

2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate (PubChem CID 86627966) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate
• PubChem CID: 86627966
• Molecular Formula: C26H28F3N3O6
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C(=O)O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H27N3O4.C2HF3O2/c1-2-19(28)10-4-3-5-11-20(27-23(29)24(30)31)22-25-15-21(26-22)18-13-12-16-8-6-7-9-17(16)14-18;3-2(4,5)1(6)7/h6-9,12-15,20H,2-5,10-11H2,1H3,(H,25,26)(H,27,29)(H,30,31);(H,6,7)/t20-;/m0./s1
• InChIKey: MTPRQJBMGXLBFQ-BDQAORGHSA-N
• XLogP: 1.91
• TPSA: 152.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
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 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate?

The IUPAC name of 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate (CID 86627966) is 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate?

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

What is the InChIKey of 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate?

The InChIKey is MTPRQJBMGXLBFQ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H27N3O4.C2HF3O2/c1-2-19(28)10-4-3-5-11-20(27-23(29)24(30)31)22-25-15-21(26-22)18-13-12-16-8-6-7-9-17(16)14-18;3-2(4,5)1(6)7/h6-9,12-15,20H,2-5,10-11H2,1H3,(H,25,26)(H,27,29)(H,30,31);(H,6,7)/t20-;/m0./s1.

What are the key properties of 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate?

2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate has a molecular weight of 535.52 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-2-oxoacetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 86627966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).