Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate

C₂₆H₂₈F₂N₂O₂+2 — CID 123157836

About Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate

Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate (PubChem CID 123157836) has the molecular formula C₂₆H₂₈F₂N₂O₂+2 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate
• PubChem CID: 123157836
• Molecular Formula: C₂₆H₂₈F₂N₂O₂+2
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.21
• IUPAC Name: methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate
• SMILES: CCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C(C)[n+]1ccccc1C(=O)OC
• InChI: InChI=1S/C26H28F2N2O2/c1-5-26(6-2)19-15-18(27)16-20(28)23(19)21-11-7-10-14-30(21)24(26)17(3)29-13-9-8-12-22(29)25(31)32-4/h7-17,24H,5-6H2,1-4H3/q+2
• InChIKey: XXCBMRIJVCDXIT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 34.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate?

The IUPAC name of Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate (CID 123157836) is methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate.

What is the SMILES notation for Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate?

The canonical SMILES for Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate is CCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C(C)[n+]1ccccc1C(=O)OC.

What is the InChIKey of Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate?

The InChIKey is XXCBMRIJVCDXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-5-26(6-2)19-15-18(27)16-20(28)23(19)21-11-7-10-14-30(21)24(26)17(3)29-13-9-8-12-22(29)25(31)32-4/h7-17,24H,5-6H2,1-4H3/q+2.

What are the key properties of Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate?

Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123157836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123157836 — identifiers, structure, computed properties (public domain)

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