3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate

C27H30F2N2O2+2 — CID 91164975

About 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate

3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate (PubChem CID 91164975) has the molecular formula C27H30F2N2O2+2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
• PubChem CID: 91164975
• Molecular Formula: C27H30F2N2O2+2
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.23
• IUPAC Name: 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
• SMILES: CCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C
• InChI: InChI=1S/C27H30F2N2O2/c1-4-21-20-17-19(28)18-22(29)25(20)23-11-7-9-15-31(23)27(21,5-2)13-10-16-33-26(32)24-12-6-8-14-30(24)3/h6-9,11-12,14-15,17-18,21H,4-5,10,13,16H2,1-3H3/q+2
• InChIKey: ONYYECDPHIZOGZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 34.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate (CID 91164975) is 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate.

What is the SMILES notation for 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?

The canonical SMILES for 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate is CCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C.

What is the InChIKey of 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?

The InChIKey is ONYYECDPHIZOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O2/c1-4-21-20-17-19(28)18-22(29)25(20)23-11-7-9-15-31(23)27(21,5-2)13-10-16-33-26(32)24-12-6-8-14-30(24)3/h6-9,11-12,14-15,17-18,21H,4-5,10,13,16H2,1-3H3/q+2.

What are the key properties of 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?

3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 91164975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).