4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)

C36H24Cl4N2O8 — CID 139052080

IUPAC4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
SMILESClc1ccc(/C=C/c2cc[nH+]cc2)c(Cl)c1.Clc1ccc(/C=C/c2cc[nH+]cc2)c(Cl)c1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C13H9Cl2N.C10H6O8/c2*14-12-4-3-11(13(15)9-12)2-1-10-5-7-16-8-6-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-9H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;
InChIKeyYCWAKFDEFIMQDO-BUOKYLHBSA-N
MW754.41 g/mol
LogP5.77
Rot. Bonds8

About 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)

4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium) (PubChem CID 139052080) has the molecular formula C36H24Cl4N2O8 and a molecular weight of 754.41 g/mol. Its IUPAC name is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium).

Molecular Properties

Compound Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
PubChem CID139052080
Molecular FormulaC36H24Cl4N2O8
Molecular Weight754.41 g/mol
Exact Mass752.03
IUPAC Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
SMILESClc1ccc(/C=C/c2cc[nH+]cc2)c(Cl)c1.Clc1ccc(/C=C/c2cc[nH+]cc2)c(Cl)c1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C13H9Cl2N.C10H6O8/c2*14-12-4-3-11(13(15)9-12)2-1-10-5-7-16-8-6-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-9H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;
InChIKeyYCWAKFDEFIMQDO-BUOKYLHBSA-N
XLogP5.77
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.41
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)?
The IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium) (CID 139052080) is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium).
What is the SMILES notation for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)?
The canonical SMILES for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium) is Clc1ccc(/C=C/c2cc[nH+]cc2)c(Cl)c1.Clc1ccc(/C=C/c2cc[nH+]cc2)c(Cl)c1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)?
The InChIKey is YCWAKFDEFIMQDO-BUOKYLHBSA-N. The full InChI is InChI=1S/2C13H9Cl2N.C10H6O8/c2*14-12-4-3-11(13(15)9-12)2-1-10-5-7-16-8-6-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-9H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;.
What are the key properties of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)?
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium) has a molecular weight of 754.41 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium) is sourced from PubChem (CID 139052080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).