5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid

C19H16N2O4+2 — CID 102496695

IUPAC5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C[n+]2ccc(-c3cc[nH+]cc3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O4/c22-18(23)16-9-13(10-17(11-16)19(24)25)12-21-7-3-15(4-8-21)14-1-5-20-6-2-14/h1-11H,12H2,(H-,22,23,24,25)/p+2
InChIKeyUQSNTQMYJRHERH-UHFFFAOYSA-P
MW336.35 g/mol
LogP1.90
Rot. Bonds5

About 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid

5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 102496695) has the molecular formula C19H16N2O4+2 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID102496695
Molecular FormulaC19H16N2O4+2
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C[n+]2ccc(-c3cc[nH+]cc3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O4/c22-18(23)16-9-13(10-17(11-16)19(24)25)12-21-7-3-15(4-8-21)14-1-5-20-6-2-14/h1-11H,12H2,(H-,22,23,24,25)/p+2
InChIKeyUQSNTQMYJRHERH-UHFFFAOYSA-P
XLogP1.90
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
CID 102048437
dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
CID 71507656
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate
CID 139196092
2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 118617596
4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58444969
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid
CID 102210616
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid (CID 102496695) is 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C[n+]2ccc(-c3cc[nH+]cc3)cc2)cc(C(=O)O)c1.
What is the InChIKey of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is UQSNTQMYJRHERH-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H14N2O4/c22-18(23)16-9-13(10-17(11-16)19(24)25)12-21-7-3-15(4-8-21)14-1-5-20-6-2-14/h1-11H,12H2,(H-,22,23,24,25)/p+2.
What are the key properties of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid?
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102496695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).