2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate

C14H12N2O4 — CID 40546098

IUPAC2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate
SMILESO=C([O-])C[n+]1ccc(-c2cc[n+](CC(=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N2O4/c17-13(18)9-15-5-1-11(2-6-15)12-3-7-16(8-4-12)10-14(19)20/h1-8H,9-10H2
InChIKeySHOAVTBTMLKEIH-UHFFFAOYSA-N
MW272.26 g/mol
LogP-2.57
Rot. Bonds5

About 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate

2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate (PubChem CID 40546098) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate
PubChem CID40546098
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate
SMILESO=C([O-])C[n+]1ccc(-c2cc[n+](CC(=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N2O4/c17-13(18)9-15-5-1-11(2-6-15)12-3-7-16(8-4-12)10-14(19)20/h1-8H,9-10H2
InChIKeySHOAVTBTMLKEIH-UHFFFAOYSA-N
XLogP-2.57
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate
CID 139178799
1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide
CID 163331036
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
N-phenyl-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 22890003
pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride
CID 45048793
2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
CID 154673617
1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione
CID 175936858
1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate
CID 59006149
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-(5-bromo-2-hydroxyphenyl)-2-[4-[1-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone
CID 24997251
4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium
CID 4220184
hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite
CID 101236739

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate?
The IUPAC name of 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate (CID 40546098) is 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate is O=C([O-])C[n+]1ccc(-c2cc[n+](CC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate?
The InChIKey is SHOAVTBTMLKEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(18)9-15-5-1-11(2-6-15)12-3-7-16(8-4-12)10-14(19)20/h1-8H,9-10H2.
What are the key properties of 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate?
2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate has a molecular weight of 272.26 g/mol, XLogP of -2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 40546098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).