methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate

C25H24F2N2O2+2 — CID 123693262

IUPACmethyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC)C(=C[n+]2ccccc2C(=O)OC)[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C25H24F2N2O2/c1-4-25(5-2)18-14-17(26)15-19(27)23(18)20-10-7-9-13-29(20)22(25)16-28-12-8-6-11-21(28)24(30)31-3/h6-16H,4-5H2,1-3H3/q+2
InChIKeyWTLDMIIVABIMRU-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.52
Rot. Bonds4

About methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate

methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate (PubChem CID 123693262) has the molecular formula C25H24F2N2O2+2 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate
PubChem CID123693262
Molecular FormulaC25H24F2N2O2+2
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CC)C(=C[n+]2ccccc2C(=O)OC)[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C25H24F2N2O2/c1-4-25(5-2)18-14-17(26)15-19(27)23(18)20-10-7-9-13-29(20)22(25)16-28-12-8-6-11-21(28)24(30)31-3/h6-16H,4-5H2,1-3H3/q+2
InChIKeyWTLDMIIVABIMRU-UHFFFAOYSA-N
XLogP4.52
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-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
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
[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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate (CID 123693262) is methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate is CCC1(CC)C(=C[n+]2ccccc2C(=O)OC)[n+]2ccccc2-c2c(F)cc(F)cc21.
What is the InChIKey of methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate?
The InChIKey is WTLDMIIVABIMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O2/c1-4-25(5-2)18-14-17(26)15-19(27)23(18)20-10-7-9-13-29(20)22(25)16-28-12-8-6-11-21(28)24(30)31-3/h6-16H,4-5H2,1-3H3/q+2.
What are the key properties of methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate?
methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123693262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).