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

C31H34F5N3O2+2 — CID 91081415

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

3-[6,6-diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 91081415) has the molecular formula C31H34F5N3O2+2 and a molecular weight of 575.62 g/mol. Its IUPAC name is 3-[6,6-diethyl-9,11-difluoro-2-heptyl-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-[6,6-diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• PubChem CID: 91081415
• Molecular Formula: C31H34F5N3O2+2
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-[6,6-diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• SMILES: CCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(=c1oc(=O)c3c[n+](C)cn13)C2(CC)CC
• InChI: InChI=1S/C31H34F5N3O2/c1-5-8-9-10-11-12-19-13-14-39-22(15-19)24-20(16-21(32)26(27(24)33)31(34,35)36)25(30(39,6-2)7-3)28-38-18-37(4)17-23(38)29(40)41-28/h13-18H,5-12H2,1-4H3/q+2
• InChIKey: KLXGNYCYYFGOFY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 42.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	5.93
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 3-[6,6-diethyl-9,11-difluoro-2-heptyl-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-[6,6-diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 91081415) is 3-[6,6-diethyl-9,11-difluoro-2-heptyl-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-[6,6-diethyl-9,11-difluoro-2-heptyl-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-[6,6-diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(=c1oc(=O)c3c[n+](C)cn13)C2(CC)CC.

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

The InChIKey is KLXGNYCYYFGOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N3O2/c1-5-8-9-10-11-12-19-13-14-39-22(15-19)24-20(16-21(32)26(27(24)33)31(34,35)36)25(30(39,6-2)7-3)28-38-18-37(4)17-23(38)29(40)41-28/h13-18H,5-12H2,1-4H3/q+2.

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

3-[6,6-diethyl-9,11-difluoro-2-heptyl-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 575.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,6-diethyl-9,11-difluoro-2-heptyl-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 91081415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).