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

C22H26F6N4O12S2 — CID 139195771

IUPACbis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
SMILESCCOC(=O)c1ccc[n+](CC(N)=O)c1.CCOC(=O)c1ccc[n+](CC(N)=O)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C10H12N2O3.2CHF3O3S/c2*1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;2*2-1(3,4)8(5,6)7/h2*3-6H,2,7H2,1H3,(H-,11,13);2*(H,5,6,7)
InChIKeyDKJYHVNLXXWKHM-UHFFFAOYSA-N
MW716.59 g/mol
LogP-0.62
Rot. Bonds8

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

bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate) (PubChem CID 139195771) has the molecular formula C22H26F6N4O12S2 and a molecular weight of 716.59 g/mol. Its IUPAC name is bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
PubChem CID139195771
Molecular FormulaC22H26F6N4O12S2
Molecular Weight716.59 g/mol
Exact Mass716.09
IUPAC Namebis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
SMILESCCOC(=O)c1ccc[n+](CC(N)=O)c1.CCOC(=O)c1ccc[n+](CC(N)=O)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C10H12N2O3.2CHF3O3S/c2*1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;2*2-1(3,4)8(5,6)7/h2*3-6H,2,7H2,1H3,(H-,11,13);2*(H,5,6,7)
InChIKeyDKJYHVNLXXWKHM-UHFFFAOYSA-N
XLogP-0.62
TPSA260.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.59
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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) ditetrafluoroborate
CID 139195770
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
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl benzoate;sulfuryl dichloride
CID 159512060
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate) (CID 139195771) is bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate) is CCOC(=O)c1ccc[n+](CC(N)=O)c1.CCOC(=O)c1ccc[n+](CC(N)=O)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)?
The InChIKey is DKJYHVNLXXWKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12N2O3.2CHF3O3S/c2*1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;2*2-1(3,4)8(5,6)7/h2*3-6H,2,7H2,1H3,(H-,11,13);2*(H,5,6,7).
What are the key properties of bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)?
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate) has a molecular weight of 716.59 g/mol, XLogP of -0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139195771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).