methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate

C28H32F2N2O2+2 — CID 123851465

IUPACmethyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CCC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C28H32F2N2O2/c1-5-27(3)28(6-2,14-11-16-31-15-9-7-13-24(31)26(33)34-4)21-18-20(29)19-22(30)25(21)23-12-8-10-17-32(23)27/h7-10,12-13,15,17-19H,5-6,11,14,16H2,1-4H3/q+2
InChIKeyMGRGKQOTLAFRPV-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.26
Rot. Bonds7

About methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate

methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate (PubChem CID 123851465) has the molecular formula C28H32F2N2O2+2 and a molecular weight of 466.57 g/mol. Its IUPAC name is methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate
PubChem CID123851465
Molecular FormulaC28H32F2N2O2+2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Namemethyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate
SMILESCCC1(CCC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C28H32F2N2O2/c1-5-27(3)28(6-2,14-11-16-31-15-9-7-13-24(31)26(33)34-4)21-18-20(29)19-22(30)25(21)23-12-8-10-17-32(23)27/h7-10,12-13,15,17-19H,5-6,11,14,16H2,1-4H3/q+2
InChIKeyMGRGKQOTLAFRPV-UHFFFAOYSA-N
XLogP5.26
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]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
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
Isoquinolylphenylmethyl 4-fluorobenzoate
CID 3478943

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate (CID 123851465) is methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate is CCC1(CCC[n+]2ccccc2C(=O)OC)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC.
What is the InChIKey of methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate?
The InChIKey is MGRGKQOTLAFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O2/c1-5-27(3)28(6-2,14-11-16-31-15-9-7-13-24(31)26(33)34-4)21-18-20(29)19-22(30)25(21)23-12-8-10-17-32(23)27/h7-10,12-13,15,17-19H,5-6,11,14,16H2,1-4H3/q+2.
What are the key properties of methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate?
methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123851465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).