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

C25H22F5N3O2+2 — CID 90954619

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

3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 90954619) has the molecular formula C25H22F5N3O2+2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

• Compound Name: 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• PubChem CID: 90954619
• Molecular Formula: C25H22F5N3O2+2
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• SMILES: CCCC1(CC)C(=c2oc(=O)c3c[n+](C)cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cccc[n+]21
• InChI: InChI=1S/C25H22F5N3O2/c1-4-9-24(5-2)19(22-32-13-31(3)12-17(32)23(34)35-22)14-11-15(26)20(25(28,29)30)21(27)18(14)16-8-6-7-10-33(16)24/h6-8,10-13H,4-5,9H2,1-3H3/q+2
• InChIKey: IANMKWKYPYECEZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 42.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	3.81
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 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The IUPAC name of 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 90954619) is 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

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

The canonical SMILES for 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCCC1(CC)C(=c2oc(=O)c3c[n+](C)cn23)c2cc(F)c(C(F)(F)F)c(F)c2-c2cccc[n+]21.

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

The InChIKey is IANMKWKYPYECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O2/c1-4-9-24(5-2)19(22-32-13-31(3)12-17(32)23(34)35-22)14-11-15(26)20(25(28,29)30)21(27)18(14)16-8-6-7-10-33(16)24/h6-8,10-13H,4-5,9H2,1-3H3/q+2.

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

3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 491.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 90954619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).