3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate

C24H16N2O4 — CID 177422603

IUPAC3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate
SMILESO=C([O-])c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C(=O)[O-])c4)cc3)cc2)c1
InChIInChI=1S/C24H16N2O4/c27-23(28)19-3-1-5-21(15-19)25-11-7-17(8-12-25)18-9-13-26(14-10-18)22-6-2-4-20(16-22)24(29)30/h1-16H
InChIKeyJWQGZZUHHURKED-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.63
Rot. Bonds5

About 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate

3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate (PubChem CID 177422603) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate.

Molecular Properties

Compound Name3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate
PubChem CID177422603
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate
SMILESO=C([O-])c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C(=O)[O-])c4)cc3)cc2)c1
InChIInChI=1S/C24H16N2O4/c27-23(28)19-3-1-5-21(15-19)25-11-7-17(8-12-25)18-9-13-26(14-10-18)22-6-2-4-20(16-22)24(29)30/h1-16H
InChIKeyJWQGZZUHHURKED-UHFFFAOYSA-N
XLogP0.63
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.63
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-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
CID 139086042
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
1-(3-phenylphenyl)-4-[1-(3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 59650412
bismuth tris(3-fluorobenzoate)
CID 132504465
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
sodium 3-carboxybenzoate
CID 23668865
platinum(4+) tetrabenzoate
CID 173022810
calcium;3-carboxybenzoate;hydroxide
CID 140685957
sodium 3-phosphanylbenzoate
CID 162334368
cesium 3-aminobenzoate
CID 134897140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate?
The IUPAC name of 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate (CID 177422603) is 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate.
What is the SMILES notation for 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate?
The canonical SMILES for 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate is O=C([O-])c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C(=O)[O-])c4)cc3)cc2)c1.
What is the InChIKey of 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate?
The InChIKey is JWQGZZUHHURKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c27-23(28)19-3-1-5-21(15-19)25-11-7-17(8-12-25)18-9-13-26(14-10-18)22-6-2-4-20(16-22)24(29)30/h1-16H.
What are the key properties of 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate?
3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate is sourced from PubChem (CID 177422603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).