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

C28H32F2N2O2+2 — CID 123576073

IUPAC3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1(C)c2cc(F)cc(F)c2-c2cccc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C
InChIInChI=1S/C28H32F2N2O2/c1-5-27(3)21-18-20(29)19-22(30)25(21)23-12-8-10-16-32(23)28(27,6-2)14-11-17-34-26(33)24-13-7-9-15-31(24)4/h7-10,12-13,15-16,18-19H,5-6,11,14,17H2,1-4H3/q+2
InChIKeyCPKWBEUIRHEMQO-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.17
Rot. Bonds7

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

3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate (PubChem CID 123576073) has the molecular formula C28H32F2N2O2+2 and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
PubChem CID123576073
Molecular FormulaC28H32F2N2O2+2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1(C)c2cc(F)cc(F)c2-c2cccc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C
InChIInChI=1S/C28H32F2N2O2/c1-5-27(3)21-18-20(29)19-22(30)25(21)23-12-8-10-16-32(23)28(27,6-2)14-11-17-34-26(33)24-13-7-9-15-31(24)4/h7-10,12-13,15-16,18-19H,5-6,11,14,17H2,1-4H3/q+2
InChIKeyCPKWBEUIRHEMQO-UHFFFAOYSA-N
XLogP5.17
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
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
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
methyl 4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
CID 71923509

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
The IUPAC name of 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate (CID 123576073) is 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[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-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
The canonical SMILES for 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate is CCC1(C)c2cc(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-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
The InChIKey is CPKWBEUIRHEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O2/c1-5-27(3)21-18-20(29)19-22(30)25(21)23-12-8-10-16-32(23)28(27,6-2)14-11-17-34-26(33)24-13-7-9-15-31(24)4/h7-10,12-13,15-16,18-19H,5-6,11,14,17H2,1-4H3/q+2.
What are the key properties of 3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
3-(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 5.17, 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-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123576073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).