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

C27H28F2N2O2+2 — CID 123740609

IUPACmethyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
SMILESC=C([n+]1ccccc1C(=O)OC)C1(CC)C(CC)c2cc(F)cc(F)c2-c2c(C)ccc[n+]21
InChIInChI=1S/C27H28F2N2O2/c1-6-21-20-15-19(28)16-22(29)24(20)25-17(3)11-10-14-31(25)27(21,7-2)18(4)30-13-9-8-12-23(30)26(32)33-5/h8-16,21H,4,6-7H2,1-3,5H3/q+2
InChIKeyXARDGFQABYQRIL-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.09
Rot. Bonds5

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

methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate (PubChem CID 123740609) has the molecular formula C27H28F2N2O2+2 and a molecular weight of 450.53 g/mol. Its IUPAC name is methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
PubChem CID123740609
Molecular FormulaC27H28F2N2O2+2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Namemethyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
SMILESC=C([n+]1ccccc1C(=O)OC)C1(CC)C(CC)c2cc(F)cc(F)c2-c2c(C)ccc[n+]21
InChIInChI=1S/C27H28F2N2O2/c1-6-21-20-15-19(28)16-22(29)24(20)25-17(3)11-10-14-31(25)27(21,7-2)18(4)30-13-9-8-12-23(30)26(32)33-5/h8-16,21H,4,6-7H2,1-3,5H3/q+2
InChIKeyXARDGFQABYQRIL-UHFFFAOYSA-N
XLogP5.09
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.09
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-(6,7-diethyl-9,11-difluoro-1-methyl-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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate (CID 123740609) is methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate is C=C([n+]1ccccc1C(=O)OC)C1(CC)C(CC)c2cc(F)cc(F)c2-c2c(C)ccc[n+]21.
What is the InChIKey of methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
The InChIKey is XARDGFQABYQRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-6-21-20-15-19(28)16-22(29)24(20)25-17(3)11-10-14-31(25)27(21,7-2)18(4)30-13-9-8-12-23(30)26(32)33-5/h8-16,21H,4,6-7H2,1-3,5H3/q+2.
What are the key properties of methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate?
methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123740609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).