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

C25H20N2O4+2 — CID 58444969

IUPAC4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESO=COc1ccc(-[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C25H19N2O4/c28-18-31-24-7-5-23(6-8-24)27-15-11-21(12-16-27)20-9-13-26(14-10-20)17-19-1-3-22(4-2-19)25(29)30/h1-16,18H,17H2/q+1/p+1
InChIKeyONAGQNRDAHQPOM-UHFFFAOYSA-O
MW412.45 g/mol
LogP3.20
Rot. Bonds7

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

4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 58444969) has the molecular formula C25H20N2O4+2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
PubChem CID58444969
Molecular FormulaC25H20N2O4+2
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESO=COc1ccc(-[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C25H19N2O4/c28-18-31-24-7-5-23(6-8-24)27-15-11-21(12-16-27)20-9-13-26(14-10-20)17-19-1-3-22(4-2-19)25(29)30/h1-16,18H,17H2/q+1/p+1
InChIKeyONAGQNRDAHQPOM-UHFFFAOYSA-O
XLogP3.20
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate
CID 139196092
4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
CID 162704125
4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
CID 175064036
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
CID 158262910
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
CID 102496695
[4-(4-ethylphenyl)phenyl] formate
CID 1393715
4-pyridin-1-ium-1-ylbenzoic acid bromide
CID 174822860
4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629640
4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
CID 56957121
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (CID 58444969) is 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is O=COc1ccc(-[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The InChIKey is ONAGQNRDAHQPOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19N2O4/c28-18-31-24-7-5-23(6-8-24)27-15-11-21(12-16-27)20-9-13-26(14-10-20)17-19-1-3-22(4-2-19)25(29)30/h1-16,18H,17H2/q+1/p+1.
What are the key properties of 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58444969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).