4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride

C17H14Cl2N2O2 — CID 175064036

IUPAC4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
SMILESCl.O=C(O)c1ccc(-[n+]2ccc(-c3ccncc3)cc2)cc1.[Cl-]
InChIInChI=1S/C17H12N2O2.2ClH/c20-17(21)15-1-3-16(4-2-15)19-11-7-14(8-12-19)13-5-9-18-10-6-13;;/h1-12H;2*1H
InChIKeyIIDLXCOBLKGAOU-UHFFFAOYSA-N
MW349.22 g/mol
LogP0.15
Rot. Bonds3

About 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride

4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride (PubChem CID 175064036) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride.

Molecular Properties

Compound Name4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
PubChem CID175064036
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
SMILESCl.O=C(O)c1ccc(-[n+]2ccc(-c3ccncc3)cc2)cc1.[Cl-]
InChIInChI=1S/C17H12N2O2.2ClH/c20-17(21)15-1-3-16(4-2-15)19-11-7-14(8-12-19)13-5-9-18-10-6-13;;/h1-12H;2*1H
InChIKeyIIDLXCOBLKGAOU-UHFFFAOYSA-N
XLogP0.15
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methanone
CID 91271987
4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate
CID 139198568
4-pyridin-1-ium-1-ylbenzoic acid bromide
CID 174822860
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
CID 139086042
2-phenyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenol
CID 143159211
bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
CID 71380958
1-methyl-4-pyridin-4-ylpyridin-1-ium;hydrochloride
CID 174834692
4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58444969
4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine
CID 139144652
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride?
The IUPAC name of 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride (CID 175064036) is 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride.
What is the SMILES notation for 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride?
The canonical SMILES for 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride is Cl.O=C(O)c1ccc(-[n+]2ccc(-c3ccncc3)cc2)cc1.[Cl-].
What is the InChIKey of 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride?
The InChIKey is IIDLXCOBLKGAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2.2ClH/c20-17(21)15-1-3-16(4-2-15)19-11-7-14(8-12-19)13-5-9-18-10-6-13;;/h1-12H;2*1H.
What are the key properties of 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride?
4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride has a molecular weight of 349.22 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride is sourced from PubChem (CID 175064036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).