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

IUPACmethyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C(C)[n+]1ccccc1C(=O)OC
InChIInChI=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
InChIKeyXXCBMRIJVCDXIT-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.87
Rot. Bonds5

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 Namemethyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate
PubChem CID123157836
Molecular FormulaC26H28F2N2O2+2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Namemethyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C(C)[n+]1ccccc1C(=O)OC
InChIInChI=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
InChIKeyXXCBMRIJVCDXIT-UHFFFAOYSA-N
XLogP4.87
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
methyl 4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
CID 71923509
methyl 4-(1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
CID 71975350
Ethyl isoquinoline-3-carboxylate;hydrobromide
CID 90674886
Methyl 5-quinolin-4-ylpyridine-2-carboxylate
CID 137640236
Methyl 5-(2-methylquinolin-4-yl)pyridine-2-carboxylate
CID 137645167
Penicolinate A
CID 71521891
Penicolinate C
CID 71521893

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).