6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

C32H38F5N3O2+2 — CID 90896397

About 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (PubChem CID 90896397) has the molecular formula C32H38F5N3O2+2 and a molecular weight of 591.67 g/mol. Its IUPAC name is 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-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-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
• PubChem CID: 90896397
• Molecular Formula: C32H38F5N3O2+2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• IUPAC Name: 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
• SMILES: CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1Cn3c(c[n+](C)c3C)C(=O)O1)C2(CC)CC
• InChI: InChI=1S/C32H38F5N3O2/c1-6-9-10-11-12-20-13-14-40-23(15-20)26-21(16-22(33)28(29(26)34)32(35,36)37)27(31(40,7-2)8-3)25-18-39-19(4)38(5)17-24(39)30(41)42-25/h13-17,25,27H,6-12,18H2,1-5H3/q+2
• InChIKey: OSDCPUQXOJUHRO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 38.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	6.85
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 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-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-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (CID 90896397) is 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-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-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-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-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1Cn3c(c[n+](C)c3C)C(=O)O1)C2(CC)CC.

What is the InChIKey of 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

The InChIKey is OSDCPUQXOJUHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F5N3O2/c1-6-9-10-11-12-20-13-14-40-23(15-20)26-21(16-22(33)28(29(26)34)32(35,36)37)27(31(40,7-2)8-3)25-18-39-19(4)38(5)17-24(39)30(41)42-25/h13-17,25,27H,6-12,18H2,1-5H3/q+2.

What are the key properties of 6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?

6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one has a molecular weight of 591.67 g/mol, XLogP of 6.85, 8 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-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is sourced from PubChem (CID 90896397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).