bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate

C20H26B2F8N4O6 — CID 139195770

IUPACbis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
SMILESCCOC(=O)c1ccc[n+](CC(N)=O)c1.CCOC(=O)c1ccc[n+](CC(N)=O)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/2C10H12N2O3.2BF4/c2*1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;2*2-1(3,4)5/h2*3-6H,2,7H2,1H3,(H-,11,13);;/q;;2*-1/p+2
InChIKeyUTJPBSVWICHEND-UHFFFAOYSA-P
MW592.06 g/mol
LogP1.87
Rot. Bonds8

About bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate

bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate (PubChem CID 139195770) has the molecular formula C20H26B2F8N4O6 and a molecular weight of 592.06 g/mol. Its IUPAC name is bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate.

Molecular Properties

Compound Namebis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
PubChem CID139195770
Molecular FormulaC20H26B2F8N4O6
Molecular Weight592.06 g/mol
Exact Mass592.19
IUPAC Namebis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
SMILESCCOC(=O)c1ccc[n+](CC(N)=O)c1.CCOC(=O)c1ccc[n+](CC(N)=O)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/2C10H12N2O3.2BF4/c2*1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;2*2-1(3,4)5/h2*3-6H,2,7H2,1H3,(H-,11,13);;/q;;2*-1/p+2
InChIKeyUTJPBSVWICHEND-UHFFFAOYSA-P
XLogP1.87
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.06
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
CID 139195771
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate
CID 3658380
ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate
CID 11650888
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
diethyl benzene-1,3-dicarboxylate
CID 12491
CID 158970570
CID 158970570
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate?
The IUPAC name of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate (CID 139195770) is bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate.
What is the SMILES notation for bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate?
The canonical SMILES for bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate is CCOC(=O)c1ccc[n+](CC(N)=O)c1.CCOC(=O)c1ccc[n+](CC(N)=O)c1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate?
The InChIKey is UTJPBSVWICHEND-UHFFFAOYSA-P. The full InChI is InChI=1S/2C10H12N2O3.2BF4/c2*1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;2*2-1(3,4)5/h2*3-6H,2,7H2,1H3,(H-,11,13);;/q;;2*-1/p+2.
What are the key properties of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate?
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate has a molecular weight of 592.06 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate is sourced from PubChem (CID 139195770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).