diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate

C13H20NO4+ — CID 58624989

IUPACdiethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC)C1
InChIInChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3/p+1
InChIKeyLJXTYJXBORAIHX-UHFFFAOYSA-O
MW254.31 g/mol
LogP0.63
Rot. Bonds4

About diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate

diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate (PubChem CID 58624989) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
PubChem CID58624989
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Namediethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC)C1
InChIInChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3/p+1
InChIKeyLJXTYJXBORAIHX-UHFFFAOYSA-O
XLogP0.63
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143531548
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
CID 161082572
ethyl 3,5-dioxo-1,2,6,7-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 71682289
ethyl 6-methyl-3-methylidene-2,4-dihydro-1H-pyridazine-5-carboxylate
CID 3330953
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
CID 88759007

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate (CID 58624989) is diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate is CCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate?
The InChIKey is LJXTYJXBORAIHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3/p+1.
What are the key properties of diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate?
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate has a molecular weight of 254.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate is sourced from PubChem (CID 58624989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).