5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one

C24H20F5N3O2+2 — CID 90745095

About 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one

5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one (PubChem CID 90745095) has the molecular formula C24H20F5N3O2+2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one.

Molecular Properties

• Compound Name: 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
• PubChem CID: 90745095
• Molecular Formula: C24H20F5N3O2+2
• Molecular Weight: 477.43 g/mol
• Exact Mass: 477.15
• IUPAC Name: 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
• SMILES: CCC1(CC)C(=c2oc(=O)c3n2cc[n+]3C)c2cc(F)c(C(F)(F)F)c(F)c2-c2cccc[n+]21
• InChI: InChI=1S/C24H20F5N3O2/c1-4-23(5-2)17(21-31-11-10-30(3)20(31)22(33)34-21)13-12-14(25)18(24(27,28)29)19(26)16(13)15-8-6-7-9-32(15)23/h6-12H,4-5H2,1-3H3/q+2
• InChIKey: JEDJHTKWNNPVAJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 42.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.43
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The IUPAC name of 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one (CID 90745095) is 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one.

What is the SMILES notation for 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The canonical SMILES for 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one is CCC1(CC)C(=c2oc(=O)c3n2cc[n+]3C)c2cc(F)c(C(F)(F)F)c(F)c2-c2cccc[n+]21.

What is the InChIKey of 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The InChIKey is JEDJHTKWNNPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O2/c1-4-23(5-2)17(21-31-11-10-30(3)20(31)22(33)34-21)13-12-14(25)18(24(27,28)29)19(26)16(13)15-8-6-7-9-32(15)23/h6-12H,4-5H2,1-3H3/q+2.

What are the key properties of 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one?

5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one has a molecular weight of 477.43 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one is sourced from PubChem (CID 90745095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).