6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

C26H26F5N3O2+2 — CID 91393892

About 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (PubChem CID 91393892) has the molecular formula C26H26F5N3O2+2 and a molecular weight of 507.50 g/mol. Its IUPAC name is 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.

Molecular Properties

• Compound Name: 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
• PubChem CID: 91393892
• Molecular Formula: C26H26F5N3O2+2
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.19
• IUPAC Name: 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
• SMILES: CCC1(CC)C(C2Cn3c[n+](C)cc3C(=O)O2)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21
• InChI: InChI=1S/C26H26F5N3O2/c1-5-25(6-2)21(19-12-33-13-32(4)11-18(33)24(35)36-19)15-10-16(27)22(26(29,30)31)23(28)20(15)17-9-14(3)7-8-34(17)25/h7-11,13,19,21H,5-6,12H2,1-4H3/q+2
• InChIKey: OYLZMPUCBIKVPJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 38.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	4.72
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 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The IUPAC name of 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (CID 91393892) is 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.

What is the SMILES notation for 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The canonical SMILES for 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is CCC1(CC)C(C2Cn3c[n+](C)cc3C(=O)O2)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(C)cc[n+]21.

What is the InChIKey of 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The InChIKey is OYLZMPUCBIKVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O2/c1-5-25(6-2)21(19-12-33-13-32(4)11-18(33)24(35)36-19)15-10-16(27)22(26(29,30)31)23(28)20(15)17-9-14(3)7-8-34(17)25/h7-11,13,19,21H,5-6,12H2,1-4H3/q+2.

What are the key properties of 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one has a molecular weight of 507.50 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6,6-diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is sourced from PubChem (CID 91393892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).