methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate

C27H30F2N2O2+2 — CID 91108689

IUPACmethyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C27H30F2N2O2/c1-5-26(3)27(6-2,13-16-30-14-9-7-12-23(30)25(32)33-4)20-17-19(28)18-21(29)24(20)22-11-8-10-15-31(22)26/h7-12,14-15,17-18H,5-6,13,16H2,1-4H3/q+2
InChIKeyYBUWKHMRZLZBKI-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.87
Rot. Bonds6

About methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate

methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate (PubChem CID 91108689) has the molecular formula C27H30F2N2O2+2 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
PubChem CID91108689
Molecular FormulaC27H30F2N2O2+2
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namemethyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C27H30F2N2O2/c1-5-26(3)27(6-2,13-16-30-14-9-7-12-23(30)25(32)33-4)20-17-19(28)18-21(29)24(20)22-11-8-10-15-31(22)26/h7-12,14-15,17-18H,5-6,13,16H2,1-4H3/q+2
InChIKeyYBUWKHMRZLZBKI-UHFFFAOYSA-N
XLogP4.87
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
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-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate with MolForge

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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
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-(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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate (CID 91108689) is methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate is CCC1(CC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC.
What is the InChIKey of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
The InChIKey is YBUWKHMRZLZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O2/c1-5-26(3)27(6-2,13-16-30-14-9-7-12-23(30)25(32)33-4)20-17-19(28)18-21(29)24(20)22-11-8-10-15-31(22)26/h7-12,14-15,17-18H,5-6,13,16H2,1-4H3/q+2.
What are the key properties of methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate?
methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 91108689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).