methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

C31H38F6N4O6 — CID 87332190

About methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87332190) has the molecular formula C31H38F6N4O6 and a molecular weight of 676.66 g/mol. Its IUPAC name is methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332190
• Molecular Formula: C31H38F6N4O6
• Molecular Weight: 676.66 g/mol
• Exact Mass: 676.27
• IUPAC Name: methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH2+]C)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H36N4O2.2C2HF3O2/c1-5-22(32)13-7-6-8-14-23(31-26(33)27(2,3)28-4)25-29-18-24(30-25)21-16-15-19-11-9-10-12-20(19)17-21;2*3-2(4,5)1(6)7/h9-12,15-18,23,28H,5-8,13-14H2,1-4H3,(H,29,30)(H,31,33);2*(H,6,7)/t23-;;/m0../s1
• InChIKey: JJJZMTHEAWFDNV-IFUPQEAVSA-N
• XLogP: 1.10
• TPSA: 172.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	1.10
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 methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (CID 87332190) is methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH2+]C)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 methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is JJJZMTHEAWFDNV-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H36N4O2.2C2HF3O2/c1-5-22(32)13-7-6-8-14-23(31-26(33)27(2,3)28-4)25-29-18-24(30-25)21-16-15-19-11-9-10-12-20(19)17-21;2*3-2(4,5)1(6)7/h9-12,15-18,23,28H,5-8,13-14H2,1-4H3,(H,29,30)(H,31,33);2*(H,6,7)/t23-;;/m0../s1.

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

methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 676.66 g/mol, XLogP of 1.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).