bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate

C22H36N2O8 — CID 86743105

IUPACbis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate
SMILESCCOC(=O)C1=CCC(C)[NH+](C)C1.CCOC(=O)C1=CCC(C)[NH+](C)C1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C10H17NO2.C2H2O4/c2*1-4-13-10(12)9-6-5-8(2)11(3)7-9;3-1(4)2(5)6/h2*6,8H,4-5,7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOKADEHRGEYLPEE-UHFFFAOYSA-N
MW456.54 g/mol
LogP-3.95
Rot. Bonds4

About bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate

bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate (PubChem CID 86743105) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate.

Molecular Properties

Compound Namebis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate
PubChem CID86743105
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Namebis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate
SMILESCCOC(=O)C1=CCC(C)[NH+](C)C1.CCOC(=O)C1=CCC(C)[NH+](C)C1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C10H17NO2.C2H2O4/c2*1-4-13-10(12)9-6-5-8(2)11(3)7-9;3-1(4)2(5)6/h2*6,8H,4-5,7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOKADEHRGEYLPEE-UHFFFAOYSA-N
XLogP-3.95
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 5-3.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate?
The IUPAC name of bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate (CID 86743105) is bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate.
What is the SMILES notation for bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate?
The canonical SMILES for bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate is CCOC(=O)C1=CCC(C)[NH+](C)C1.CCOC(=O)C1=CCC(C)[NH+](C)C1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate?
The InChIKey is OKADEHRGEYLPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17NO2.C2H2O4/c2*1-4-13-10(12)9-6-5-8(2)11(3)7-9;3-1(4)2(5)6/h2*6,8H,4-5,7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate?
bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate has a molecular weight of 456.54 g/mol, XLogP of -3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 1,2-dimethyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate);oxalate is sourced from PubChem (CID 86743105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).