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

C26H26F2N2O2+2 — CID 123886034

IUPACmethyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
SMILESCCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(C=C[n+]1ccccc1C(=O)OC)CC
InChIInChI=1S/C26H26F2N2O2/c1-4-20-19-16-18(27)17-21(28)24(19)22-10-7-9-14-30(22)26(20,5-2)12-15-29-13-8-6-11-23(29)25(31)32-3/h6-17,20H,4-5H2,1-3H3/q+2
InChIKeyIWCVKHBOWXPMQK-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.78
Rot. Bonds5

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

methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate (PubChem CID 123886034) has the molecular formula C26H26F2N2O2+2 and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
PubChem CID123886034
Molecular FormulaC26H26F2N2O2+2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Namemethyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
SMILESCCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(C=C[n+]1ccccc1C(=O)OC)CC
InChIInChI=1S/C26H26F2N2O2/c1-4-20-19-16-18(27)17-21(28)24(19)22-10-7-9-14-30(22)26(20,5-2)12-15-29-13-8-6-11-23(29)25(31)32-3/h6-17,20H,4-5H2,1-3H3/q+2
InChIKeyIWCVKHBOWXPMQK-UHFFFAOYSA-N
XLogP4.78
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.78
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-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]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
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
1-(1-Isoquinolyl)-2-methylpropyl benzoate
CID 2825155
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate (CID 123886034) is methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate is CCC1c2cc(F)cc(F)c2-c2cccc[n+]2C1(C=C[n+]1ccccc1C(=O)OC)CC.
What is the InChIKey of methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
The InChIKey is IWCVKHBOWXPMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-4-20-19-16-18(27)17-21(28)24(19)22-10-7-9-14-30(22)26(20,5-2)12-15-29-13-8-6-11-23(29)25(31)32-3/h6-17,20H,4-5H2,1-3H3/q+2.
What are the key properties of methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 4.78, 5 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-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123886034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).