4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)

C30H22N4O8 — CID 139063403

IUPAC4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/2C10H8N2.C10H6O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyOUSZKVQUHJBQRE-UHFFFAOYSA-N
MW566.53 g/mol
LogP0.94
Rot. Bonds6

About 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)

4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine) (PubChem CID 139063403) has the molecular formula C30H22N4O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine).

Molecular Properties

Compound Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)
PubChem CID139063403
Molecular FormulaC30H22N4O8
Molecular Weight566.53 g/mol
Exact Mass566.14
IUPAC Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/2C10H8N2.C10H6O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyOUSZKVQUHJBQRE-UHFFFAOYSA-N
XLogP0.94
TPSA208.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,5-Dicarboxybenzyl)-4,4'-bipyridinium bromide
CID 155819056
Benzene-1,2,3-tricarboxylic acid;4-pyridin-4-ylpyridine
CID 71413251
1-(4-Carboxybenzyl)-4,4'-bipyridinium chloride
CID 85708163
Benzene-1,2,4,5-tetracarboxylic acid;bis(1,7-phenanthroline)
CID 85851541
2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
5-[Bis(pyridin-3-ylmethyl)carbamoyl]-4-(pyridin-3-ylmethyl)benzene-1,3-dicarboxylic acid
CID 91048040
2,3-Dipyridin-4-ylterephthalic acid
CID 91232675
N,N'-bis(3-pyridylmethyl)pyromellitic diimide
CID 129856980
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
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

Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)?
The IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine) (CID 139063403) is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine).
What is the SMILES notation for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)?
The canonical SMILES for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine) is O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1.
What is the InChIKey of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)?
The InChIKey is OUSZKVQUHJBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.C10H6O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-8H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine)?
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-pyridin-1-ium-4-ylpyridine) has a molecular weight of 566.53 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 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-pyridin-1-ium-4-ylpyridine) is sourced from PubChem (CID 139063403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).