bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium

C18H20N4O8 — CID 139074095

IUPACbis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.O=C([O-])c1cccnc1C(=O)O.O=C([O-])c1cccnc1C(=O)O
InChIInChI=1S/2C7H5NO4.C4H10N2/c2*9-6(10)4-2-1-3-8-5(4)7(11)12;1-2-6-4-3-5-1/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyYGOPJYWJJSGRFH-UHFFFAOYSA-N
MW420.38 g/mol
LogP-4.59
Rot. Bonds4

About bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium

bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium (PubChem CID 139074095) has the molecular formula C18H20N4O8 and a molecular weight of 420.38 g/mol. Its IUPAC name is bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium.

Molecular Properties

Compound Namebis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium
PubChem CID139074095
Molecular FormulaC18H20N4O8
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Namebis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.O=C([O-])c1cccnc1C(=O)O.O=C([O-])c1cccnc1C(=O)O
InChIInChI=1S/2C7H5NO4.C4H10N2/c2*9-6(10)4-2-1-3-8-5(4)7(11)12;1-2-6-4-3-5-1/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyYGOPJYWJJSGRFH-UHFFFAOYSA-N
XLogP-4.59
TPSA213.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 5-4.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Quinolinic Acid
CID 1066
2-Carbamoylpyridine-3-carboxylic acid
CID 258810
3-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 290697
6-(Methylcarbamoyl)pyridine-3-carboxylic acid
CID 15185418
Hydrogen pyridine-2,3-dicarboxylate
CID 16755641
5-(4-Phenylbutylamino)pyridine-2,4-dicarboxylic acid
CID 162423075
5-(Benzylamino)pyridine-2,4-dicarboxylic acid
CID 162423076
2-Pyridinecarboxylic acid, 3-[(cyclohexylamino)carbonyl]-
CID 3242478
5-(Benzylamino)pyridine-2-carboxylic acid
CID 12640163
5-(3-Phenylpropylamino)-pyridine-2-carboxylic acid
CID 12640164
6-(5-Carboxy-2-pyridinyl)pyridine-2-carboxylic acid
CID 60018799
4(3)-Pyridinecarboxylic acid, 3(4)-butylcarbamoyl-
CID 3057510

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium?
The IUPAC name of bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium (CID 139074095) is bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium.
What is the SMILES notation for bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium?
The canonical SMILES for bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.O=C([O-])c1cccnc1C(=O)O.O=C([O-])c1cccnc1C(=O)O.
What is the InChIKey of bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium?
The InChIKey is YGOPJYWJJSGRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO4.C4H10N2/c2*9-6(10)4-2-1-3-8-5(4)7(11)12;1-2-6-4-3-5-1/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2.
What are the key properties of bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium?
bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium has a molecular weight of 420.38 g/mol, XLogP of -4.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxypyridine-3-carboxylate);piperazine-1,4-diium is sourced from PubChem (CID 139074095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).