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

C26H24F5N3O2+2 — CID 90765014

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

5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one (PubChem CID 90765014) has the molecular formula C26H24F5N3O2+2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one.

Molecular Properties

• Compound Name: 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
• PubChem CID: 90765014
• Molecular Formula: C26H24F5N3O2+2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.18
• IUPAC Name: 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
• SMILES: CCCC1(C)C(=c2oc(=O)c3n2cc(C)[n+]3C)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
• InChI: InChI=1S/C26H24F5N3O2/c1-6-8-25(4)19(23-33-12-14(3)32(5)22(33)24(35)36-23)15-11-16(27)20(26(29,30)31)21(28)18(15)17-10-13(2)7-9-34(17)25/h7,9-12H,6,8H2,1-5H3/q+2
• InChIKey: XQUKDJWXAYAVIT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 42.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.03
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-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The IUPAC name of 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one (CID 90765014) is 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one.

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

The canonical SMILES for 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one is CCCC1(C)C(=c2oc(=O)c3n2cc(C)[n+]3C)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21.

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

The InChIKey is XQUKDJWXAYAVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O2/c1-6-8-25(4)19(23-33-12-14(3)32(5)22(33)24(35)36-23)15-11-16(27)20(26(29,30)31)21(28)18(15)17-10-13(2)7-9-34(17)25/h7,9-12H,6,8H2,1-5H3/q+2.

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

5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one has a molecular weight of 505.49 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9,11-difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one is sourced from PubChem (CID 90765014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).