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

C26H28F2N2O2+2 — CID 123408344

IUPAC2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)CCOC(=O)c1cccc[n+]1C
InChIInChI=1S/C26H28F2N2O2/c1-4-23-26(5-2,12-15-32-25(31)22-11-6-8-13-29(22)3)19-16-18(27)17-20(28)24(19)21-10-7-9-14-30(21)23/h6-11,13-14,16-17,23H,4-5,12,15H2,1-3H3/q+2
InChIKeyZDLYZWSZUUICBS-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.60
Rot. Bonds6

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

2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate (PubChem CID 123408344) 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-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
PubChem CID123408344
Molecular FormulaC26H28F2N2O2+2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)CCOC(=O)c1cccc[n+]1C
InChIInChI=1S/C26H28F2N2O2/c1-4-23-26(5-2,12-15-32-25(31)22-11-6-8-13-29(22)3)19-16-18(27)17-20(28)24(19)21-10-7-9-14-30(21)23/h6-11,13-14,16-17,23H,4-5,12,15H2,1-3H3/q+2
InChIKeyZDLYZWSZUUICBS-UHFFFAOYSA-N
XLogP4.60
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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CID 725374
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CID 319767
Ethyl isoquinolin-3-carboxylate
CID 11435602
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403
[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
CID 46231091
1-(1-Isoquinolyl)-2-methylpropyl benzoate
CID 2825155
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate
CID 13518568
Ethyl 5-phenylpicolinate
CID 14540002
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
Ethyl 8-oxo-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5-carboxylate
CID 44344937

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate?
The IUPAC name of 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate (CID 123408344) is 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate?
The canonical SMILES for 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate is CCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)CCOC(=O)c1cccc[n+]1C.
What is the InChIKey of 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate?
The InChIKey is ZDLYZWSZUUICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-4-23-26(5-2,12-15-32-25(31)22-11-6-8-13-29(22)3)19-16-18(27)17-20(28)24(19)21-10-7-9-14-30(21)23/h6-11,13-14,16-17,23H,4-5,12,15H2,1-3H3/q+2.
What are the key properties of 2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate?
2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-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-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123408344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).