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

C36H28N2O10 — CID 139176396

IUPAC4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.Oc1ccc(/C=C/c2cc[nH+]cc2)cc1.Oc1ccc(/C=C/c2cc[nH+]cc2)cc1
InChIInChI=1S/2C13H11NO.C10H6O8/c2*15-13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10,15H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;
InChIKeyLRZCMMZUYQEZTG-BUOKYLHBSA-N
MW648.62 g/mol
LogP2.56
Rot. Bonds8

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

4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol) (PubChem CID 139176396) has the molecular formula C36H28N2O10 and a molecular weight of 648.62 g/mol. Its IUPAC name is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol).

Molecular Properties

Compound Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)
PubChem CID139176396
Molecular FormulaC36H28N2O10
Molecular Weight648.62 g/mol
Exact Mass648.17
IUPAC Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.Oc1ccc(/C=C/c2cc[nH+]cc2)cc1.Oc1ccc(/C=C/c2cc[nH+]cc2)cc1
InChIInChI=1S/2C13H11NO.C10H6O8/c2*15-13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10,15H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;
InChIKeyLRZCMMZUYQEZTG-BUOKYLHBSA-N
XLogP2.56
TPSA223.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.62
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Bis(3-hydroxynaphthalene-2-carboxylic acid);4-pyridin-4-ylpyridine
CID 71427966
2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
Pyridinium 2-hydroxyphenylbenzoate
CID 129819344
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
CID 139052080
bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052081
bis(4-[(E)-2-(3-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052082
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
CID 139052083
bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052084
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
CID 139052085
bis(4-[(E)-2-(3-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052086
Pamoic acid . 2pyridine
CID 139054891

Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)?
The IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol) (CID 139176396) is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol).
What is the SMILES notation for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)?
The canonical SMILES for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol) is O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.Oc1ccc(/C=C/c2cc[nH+]cc2)cc1.Oc1ccc(/C=C/c2cc[nH+]cc2)cc1.
What is the InChIKey of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)?
The InChIKey is LRZCMMZUYQEZTG-BUOKYLHBSA-N. The full InChI is InChI=1S/2C13H11NO.C10H6O8/c2*15-13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10,15H;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-pyridin-1-ium-4-ylethenyl]phenol)?
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol) has a molecular weight of 648.62 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol) is sourced from PubChem (CID 139176396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).