9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium

C27H22F2N2+2 — CID 123758344

About 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium

9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium (PubChem CID 123758344) has the molecular formula C27H22F2N2+2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium
• PubChem CID: 123758344
• Molecular Formula: C27H22F2N2+2
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.17
• IUPAC Name: 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium
• SMILES: Cc1cc(F)cc(-c2cc3cc(F)cc(C)c3c3cccc[n+]23)c1-c1cccc[n+]1C
• InChI: InChI=1S/C27H22F2N2/c1-17-12-20(28)14-19-15-25(31-11-7-5-9-24(31)26(17)19)22-16-21(29)13-18(2)27(22)23-8-4-6-10-30(23)3/h4-16H,1-3H3/q+2
• InChIKey: RHILUXQDUDGUPF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 7.98 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium?

The IUPAC name of 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium (CID 123758344) is 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium.

What is the SMILES notation for 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium?

The canonical SMILES for 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium is Cc1cc(F)cc(-c2cc3cc(F)cc(C)c3c3cccc[n+]23)c1-c1cccc[n+]1C.

What is the InChIKey of 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium?

The InChIKey is RHILUXQDUDGUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2/c1-17-12-20(28)14-19-15-25(31-11-7-5-9-24(31)26(17)19)22-16-21(29)13-18(2)27(22)23-8-4-6-10-30(23)3/h4-16H,1-3H3/q+2.

What are the key properties of 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium?

9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium has a molecular weight of 412.48 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123758344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).