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

C24H20N2O6 — CID 139048765

IUPAC4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate
SMILESO.O.O=C([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C24H16N2O4.2H2O/c27-23(28)19-1-5-21(6-2-19)25-13-9-17(10-14-25)18-11-15-26(16-12-18)22-7-3-20(4-8-22)24(29)30;;/h1-16H;2*1H2
InChIKeyGRQDNLHAQPZLRC-UHFFFAOYSA-N
MW432.43 g/mol
LogP-1.02
Rot. Bonds5

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

4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate (PubChem CID 139048765) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate.

Molecular Properties

Compound Name4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate
PubChem CID139048765
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate
SMILESO.O.O=C([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C24H16N2O4.2H2O/c27-23(28)19-1-5-21(6-2-19)25-13-9-17(10-14-25)18-11-15-26(16-12-18)22-7-3-20(4-8-22)24(29)30;;/h1-16H;2*1H2
InChIKeyGRQDNLHAQPZLRC-UHFFFAOYSA-N
XLogP-1.02
TPSA151.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 5-1.02
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

4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
1-Benzyl-4-({[4-(methoxycarbonyl)phenyl]amino}carbonyl)pyridinium chloride
CID 2851263
4-((3-Pyridinylmethyl)amino)benzoic acid
CID 151393
4-[(4-Pyridinylmethyl)amino]benzoic acid
CID 935163
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
4-[5-[4-(4-Methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid
CID 118723886
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
4-[3-Cyano-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 59477563
4-[3-Cyano-4-(3-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 59477598
4-(3-Butyl-4-cyanopyrrol-1-yl)benzoic acid
CID 59477624
4-[1-(4-Carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid
CID 59477713

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate?
The IUPAC name of 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate (CID 139048765) is 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate.
What is the SMILES notation for 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate?
The canonical SMILES for 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate is O.O.O=C([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate?
The InChIKey is GRQDNLHAQPZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4.2H2O/c27-23(28)19-1-5-21(6-2-19)25-13-9-17(10-14-25)18-11-15-26(16-12-18)22-7-3-20(4-8-22)24(29)30;;/h1-16H;2*1H2.
What are the key properties of 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate?
4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate has a molecular weight of 432.43 g/mol, XLogP of -1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-carboxylatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoate;dihydrate is sourced from PubChem (CID 139048765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).