3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate

C17H16N2O4 — CID 139086042

IUPAC3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
SMILESO.O.O=C([O-])c1cccc(-[n+]2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C17H12N2O2.2H2O/c20-17(21)15-2-1-3-16(12-15)19-10-6-14(7-11-19)13-4-8-18-9-5-13;;/h1-12H;2*1H2
InChIKeySVPZKOIHJGHRCI-UHFFFAOYSA-N
MW312.33 g/mol
LogP-0.26
Rot. Bonds3

About 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate

3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate (PubChem CID 139086042) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate.

Molecular Properties

Compound Name3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
PubChem CID139086042
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
SMILESO.O.O=C([O-])c1cccc(-[n+]2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C17H12N2O2.2H2O/c20-17(21)15-2-1-3-16(12-15)19-10-6-14(7-11-19)13-4-8-18-9-5-13;;/h1-12H;2*1H2
InChIKeySVPZKOIHJGHRCI-UHFFFAOYSA-N
XLogP-0.26
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(3-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate
CID 177422603
phenyl-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methanone
CID 91271987
4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
CID 175064036
lithium;pyridine-4-carboxylate;dihydrate
CID 172830071
2-phenyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenol
CID 143159211
cadmium(2+);bis(3-[(E)-2-pyridin-4-ylethenyl]benzoate)
CID 15364197
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 161096118
1-(3-phenylphenyl)-4-[1-(3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 59650412
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
3-pyridin-2-ylbenzoate
CID 7020368

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate?
The IUPAC name of 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate (CID 139086042) is 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate.
What is the SMILES notation for 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate?
The canonical SMILES for 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate is O.O.O=C([O-])c1cccc(-[n+]2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate?
The InChIKey is SVPZKOIHJGHRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2.2H2O/c20-17(21)15-2-1-3-16(12-15)19-10-6-14(7-11-19)13-4-8-18-9-5-13;;/h1-12H;2*1H2.
What are the key properties of 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate?
3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate has a molecular weight of 312.33 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate is sourced from PubChem (CID 139086042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).