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

C32H36F5N3O2+2 — CID 91133461

About 5-[6-ethyl-9,11-difluoro-2-hexyl-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-[6-ethyl-9,11-difluoro-2-hexyl-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 91133461) has the molecular formula C32H36F5N3O2+2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 5-[6-ethyl-9,11-difluoro-2-hexyl-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-[6-ethyl-9,11-difluoro-2-hexyl-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: 91133461
• Molecular Formula: C32H36F5N3O2+2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.27
• IUPAC Name: 5-[6-ethyl-9,11-difluoro-2-hexyl-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: CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(=c1oc(=O)c3n1cc(C)[n+]3C)C2(CC)CCC
• InChI: InChI=1S/C32H36F5N3O2/c1-6-9-10-11-12-20-13-15-40-23(16-20)24-21(17-22(33)26(27(24)34)32(35,36)37)25(31(40,8-3)14-7-2)29-39-18-19(4)38(5)28(39)30(41)42-29/h13,15-18H,6-12,14H2,1-5H3/q+2
• InChIKey: PEQMVJPSLXIEPH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 42.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-ethyl-9,11-difluoro-2-hexyl-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-[6-ethyl-9,11-difluoro-2-hexyl-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 91133461) is 5-[6-ethyl-9,11-difluoro-2-hexyl-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-[6-ethyl-9,11-difluoro-2-hexyl-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-[6-ethyl-9,11-difluoro-2-hexyl-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 CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(=c1oc(=O)c3n1cc(C)[n+]3C)C2(CC)CCC.

What is the InChIKey of 5-[6-ethyl-9,11-difluoro-2-hexyl-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 PEQMVJPSLXIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5N3O2/c1-6-9-10-11-12-20-13-15-40-23(16-20)24-21(17-22(33)26(27(24)34)32(35,36)37)25(31(40,8-3)14-7-2)29-39-18-19(4)38(5)28(39)30(41)42-29/h13,15-18H,6-12,14H2,1-5H3/q+2.

What are the key properties of 5-[6-ethyl-9,11-difluoro-2-hexyl-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-[6-ethyl-9,11-difluoro-2-hexyl-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 589.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-ethyl-9,11-difluoro-2-hexyl-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 91133461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).