4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

C26H22N2O4+2 — CID 86074431

IUPAC4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16H,17-18H2/p+2
InChIKeySLVQEUCCPUNBBT-UHFFFAOYSA-P
MW426.47 g/mol
LogP3.42
Rot. Bonds7

About 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 86074431) has the molecular formula C26H22N2O4+2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
PubChem CID86074431
Molecular FormulaC26H22N2O4+2
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16H,17-18H2/p+2
InChIKeySLVQEUCCPUNBBT-UHFFFAOYSA-P
XLogP3.42
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate
CID 139196092
4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58444969
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
CID 102496695
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
N-(1-benzylpyridin-1-ium-4-yl)-4-phenylbenzamide
CID 162652521
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
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
terephthalic acid
CID 160582437
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
CID 123585005
methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (CID 86074431) is 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is O=C(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The InChIKey is SLVQEUCCPUNBBT-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H20N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16H,17-18H2/p+2.
What are the key properties of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 86074431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).