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

C24H18Cl2N2O4 — CID 139205909

IUPAC4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride
SMILESO=C(O)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C24H16N2O4.2ClH/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*1H
InChIKeyDLJBXUPXOOWGCM-UHFFFAOYSA-N
MW469.32 g/mol
LogP-2.69
Rot. Bonds5

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

4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride (PubChem CID 139205909) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride.

Molecular Properties

Compound Name4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride
PubChem CID139205909
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride
SMILESO=C(O)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C24H16N2O4.2ClH/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*1H
InChIKeyDLJBXUPXOOWGCM-UHFFFAOYSA-N
XLogP-2.69
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride?
The IUPAC name of 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride (CID 139205909) is 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride.
What is the SMILES notation for 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride?
The canonical SMILES for 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride is O=C(O)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride?
The InChIKey is DLJBXUPXOOWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4.2ClH/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*1H.
What are the key properties of 4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride?
4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride has a molecular weight of 469.32 g/mol, XLogP of -2.69, 5 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)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid dichloride is sourced from PubChem (CID 139205909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).