1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate

C13H10N2O4 — CID 59006149

IUPAC1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate
SMILESO=C([O-])c1cc[n+](C[n+]2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C13H10N2O4/c16-12(17)10-1-5-14(6-2-10)9-15-7-3-11(4-8-15)13(18)19/h1-8H,9H2
InChIKeyDHPOGKQWZVHSBI-UHFFFAOYSA-N
MW258.23 g/mol
LogP-2.51
Rot. Bonds4

About 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate

1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate (PubChem CID 59006149) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate
PubChem CID59006149
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate
SMILESO=C([O-])c1cc[n+](C[n+]2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C13H10N2O4/c16-12(17)10-1-5-14(6-2-10)9-15-7-3-11(4-8-15)13(18)19/h1-8H,9H2
InChIKeyDHPOGKQWZVHSBI-UHFFFAOYSA-N
XLogP-2.51
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane-1,2-diol;iron(2+);terephthalate
CID 174939039
disodium;ethene;terephthalate
CID 175257755
terephthalate;vanadium(4+)
CID 157213578
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
azanium;sodium;terephthalate
CID 18352242
disodium;ethane-1,2-diol;dibenzoate
CID 174948122
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
sodium;formaldehyde;benzoate
CID 159976581
1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate
CID 4578808
azanium benzoate
CID 15830

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate (CID 59006149) is 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate is O=C([O-])c1cc[n+](C[n+]2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate?
The InChIKey is DHPOGKQWZVHSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-12(17)10-1-5-14(6-2-10)9-15-7-3-11(4-8-15)13(18)19/h1-8H,9H2.
What are the key properties of 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate?
1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 59006149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).