diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate

C21H20NO4+ — CID 134913777

IUPACdiethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)[n+](-c2ccccc2)cc2ccccc12
InChIInChI=1S/C21H20NO4/c1-3-25-20(23)18-17-13-9-8-10-15(17)14-22(16-11-6-5-7-12-16)19(18)21(24)26-4-2/h5-14H,3-4H2,1-2H3/q+1
InChIKeyVKDCEYDBWNZMAH-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.47
Rot. Bonds5

About diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate

diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate (PubChem CID 134913777) has the molecular formula C21H20NO4+ and a molecular weight of 350.39 g/mol. Its IUPAC name is diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate
PubChem CID134913777
Molecular FormulaC21H20NO4+
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namediethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)[n+](-c2ccccc2)cc2ccccc12
InChIInChI=1S/C21H20NO4/c1-3-25-20(23)18-17-13-9-8-10-15(17)14-22(16-11-6-5-7-12-16)19(18)21(24)26-4-2/h5-14H,3-4H2,1-2H3/q+1
InChIKeyVKDCEYDBWNZMAH-UHFFFAOYSA-N
XLogP3.47
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 135029572
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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 2-benzhydryloxynaphthalene-1-carboxylate
CID 134961368
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
ethoxycarbonyl 2-aminonaphthalene-1-carboxylate
CID 174719613
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
CID 139256166
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate?
The IUPAC name of diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate (CID 134913777) is diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)[n+](-c2ccccc2)cc2ccccc12.
What is the InChIKey of diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate?
The InChIKey is VKDCEYDBWNZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO4/c1-3-25-20(23)18-17-13-9-8-10-15(17)14-22(16-11-6-5-7-12-16)19(18)21(24)26-4-2/h5-14H,3-4H2,1-2H3/q+1.
What are the key properties of diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate?
diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenylisoquinolin-2-ium-3,4-dicarboxylate is sourced from PubChem (CID 134913777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).