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

C26H30F3N3O5 — CID 86627967

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

methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 86627967) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate
• PubChem CID: 86627967
• Molecular Formula: C26H30F3N3O5
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.21
• IUPAC Name: methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)OC)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H29N3O3.C2HF3O2/c1-3-20(28)11-5-4-6-12-21(27-24(29)30-2)23-25-16-22(26-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,25,26)(H,27,29);(H,6,7)/t21-;/m0./s1
• InChIKey: JPQJHACFSHELHX-BOXHHOBZSA-N
• XLogP: 3.07
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate (CID 86627967) is methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate.

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

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

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

The InChIKey is JPQJHACFSHELHX-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29N3O3.C2HF3O2/c1-3-20(28)11-5-4-6-12-21(27-24(29)30-2)23-25-16-22(26-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,25,26)(H,27,29);(H,6,7)/t21-;/m0./s1.

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

methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 521.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 86627967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).