bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium

C24H18N4O8 — CID 139075897

IUPACbis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C([O-])c1cccnc1C(=O)O.O=C([O-])c1cccnc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H5NO4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-8-5(4)7(11)12/h1-8H;2*1-3H,(H,9,10)(H,11,12)
InChIKeyOTZCPJQCBCAJRG-UHFFFAOYSA-N
MW490.43 g/mol
LogP-0.73
Rot. Bonds5

About bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium

bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium (PubChem CID 139075897) has the molecular formula C24H18N4O8 and a molecular weight of 490.43 g/mol. Its IUPAC name is bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium.

Molecular Properties

Compound Namebis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium
PubChem CID139075897
Molecular FormulaC24H18N4O8
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Namebis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C([O-])c1cccnc1C(=O)O.O=C([O-])c1cccnc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H5NO4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-8-5(4)7(11)12/h1-8H;2*1-3H,(H,9,10)(H,11,12)
InChIKeyOTZCPJQCBCAJRG-UHFFFAOYSA-N
XLogP-0.73
TPSA208.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-Phosphonopropyl)piperazine-2-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 44274715
2-[2-(3-Carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
CID 57058294
2-[2-(2-Carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
CID 57309166
5,5'-Bipyridinedicarboxylic acid
CID 150193110
Gallium(III) pyridinedicarboxylate
CID 155667927
3-(2-Pyridin-1-ium-3-yl-2-pyridin-3-ylethyl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetate
CID 67265188
Manganese(III) pyridinedicarboxylate
CID 129712770
Propane-1,3-diaminium pyridine-2,3-dicarboxylate monohydrate
CID 129729022
Piperazinediium pyridine-2,3-dicarboxylate
CID 129729317
Copper tetrapyridinate
CID 129759812
Europium pyridine-dicarboxylate
CID 129772604
Molybdenum;tetrakis(pyridine-2-carboxylic acid)
CID 129777856

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The IUPAC name of bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium (CID 139075897) is bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium.
What is the SMILES notation for bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The canonical SMILES for bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium is O=C([O-])c1cccnc1C(=O)O.O=C([O-])c1cccnc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The InChIKey is OTZCPJQCBCAJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C7H5NO4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-6(10)4-2-1-3-8-5(4)7(11)12/h1-8H;2*1-3H,(H,9,10)(H,11,12).
What are the key properties of bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium?
bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium has a molecular weight of 490.43 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxypyridine-3-carboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium is sourced from PubChem (CID 139075897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).