ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate

C21H22NO3+ — CID 139256166

IUPACethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
SMILESCCOC(=O)c1c(C)[n+](-c2ccc(OC)cc2)c(C)c2ccccc12
InChIInChI=1S/C21H22NO3/c1-5-25-21(23)20-15(3)22(16-10-12-17(24-4)13-11-16)14(2)18-8-6-7-9-19(18)20/h6-13H,5H2,1-4H3/q+1
InChIKeyXEZYGWLUQINJQY-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.92
Rot. Bonds4

About ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate

ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate (PubChem CID 139256166) has the molecular formula C21H22NO3+ and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
PubChem CID139256166
Molecular FormulaC21H22NO3+
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Nameethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
SMILESCCOC(=O)c1c(C)[n+](-c2ccc(OC)cc2)c(C)c2ccccc12
InChIInChI=1S/C21H22NO3/c1-5-25-21(23)20-15(3)22(16-10-12-17(24-4)13-11-16)14(2)18-8-6-7-9-19(18)20/h6-13H,5H2,1-4H3/q+1
InChIKeyXEZYGWLUQINJQY-UHFFFAOYSA-N
XLogP3.92
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide
CID 139256138
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
CID 139256163
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate (CID 139256166) is ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate is CCOC(=O)c1c(C)[n+](-c2ccc(OC)cc2)c(C)c2ccccc12.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate?
The InChIKey is XEZYGWLUQINJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO3/c1-5-25-21(23)20-15(3)22(16-10-12-17(24-4)13-11-16)14(2)18-8-6-7-9-19(18)20/h6-13H,5H2,1-4H3/q+1.
What are the key properties of ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate?
ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate is sourced from PubChem (CID 139256166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).