2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate

C30H35F3N4O6 — CID 87331297

About 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate

2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate (PubChem CID 87331297) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate
• PubChem CID: 87331297
• Molecular Formula: C30H35F3N4O6
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.25
• IUPAC Name: 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H34N4O4.C2HF3O2/c1-2-23(33)10-4-3-5-11-24(31-27(34)28(35)32-14-16-36-17-15-32)26-29-19-25(30-26)22-13-12-20-8-6-7-9-21(20)18-22;3-2(4,5)1(6)7/h6-9,12-13,18-19,24H,2-5,10-11,14-17H2,1H3,(H,29,30)(H,31,34);(H,6,7)/t24-;/m0./s1
• InChIKey: XVGPMJIRIRTPRC-JIDHJSLPSA-N
• XLogP: 1.69
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate (CID 87331297) is 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate?

The canonical SMILES for 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate?

The InChIKey is XVGPMJIRIRTPRC-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H34N4O4.C2HF3O2/c1-2-23(33)10-4-3-5-11-24(31-27(34)28(35)32-14-16-36-17-15-32)26-29-19-25(30-26)22-13-12-20-8-6-7-9-21(20)18-22;3-2(4,5)1(6)7/h6-9,12-13,18-19,24H,2-5,10-11,14-17H2,1H3,(H,29,30)(H,31,34);(H,6,7)/t24-;/m0./s1.

What are the key properties of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate?

2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate has a molecular weight of 604.63 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).