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

C26H28F2N2O2+2 — CID 123175629

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

2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate (PubChem CID 123175629) has the molecular formula C26H28F2N2O2+2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
• PubChem CID: 123175629
• Molecular Formula: C26H28F2N2O2+2
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.21
• IUPAC Name: 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
• SMILES: CCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(CC)CCOC(=O)c1cccc[n+]1C
• InChI: InChI=1S/C26H28F2N2O2/c1-4-20-19-16-18(27)17-21(28)24(19)22-10-7-9-14-30(22)26(20,5-2)12-15-32-25(31)23-11-6-8-13-29(23)3/h6-11,13-14,16-17,20H,4-5,12,15H2,1-3H3/q+2
• InChIKey: AQBOMIJAUNXPAE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 34.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	4.60
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 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate?

The IUPAC name of 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate (CID 123175629) is 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate.

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

The canonical SMILES for 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate is CCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(CC)CCOC(=O)c1cccc[n+]1C.

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

The InChIKey is AQBOMIJAUNXPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-4-20-19-16-18(27)17-21(28)24(19)22-10-7-9-14-30(22)26(20,5-2)12-15-32-25(31)23-11-6-8-13-29(23)3/h6-11,13-14,16-17,20H,4-5,12,15H2,1-3H3/q+2.

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

2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123175629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).