piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate

C11H19N3O6 — CID 139072263

IUPACpiperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O=C([O-])c1ccc(C(=O)[O-])nc1
InChIInChI=1S/C7H5NO4.C4H10N2.2H2O/c9-6(10)4-1-2-5(7(11)12)8-3-4;1-2-6-4-3-5-1;;/h1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;2*1H2
InChIKeyBCBDLAPAVZBKRV-UHFFFAOYSA-N
MW289.29 g/mol
LogP-6.71
Rot. Bonds2

About piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate

piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate (PubChem CID 139072263) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate.

Molecular Properties

Compound Namepiperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate
PubChem CID139072263
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Namepiperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O=C([O-])c1ccc(C(=O)[O-])nc1
InChIInChI=1S/C7H5NO4.C4H10N2.2H2O/c9-6(10)4-1-2-5(7(11)12)8-3-4;1-2-6-4-3-5-1;;/h1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;2*1H2
InChIKeyBCBDLAPAVZBKRV-UHFFFAOYSA-N
XLogP-6.71
TPSA189.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-6.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Quinolinic Acid
CID 1066
Dipropyl isocinchomeronate
CID 8693
2,5-Pyridinedicarboxylic acid
CID 7493
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
Npc323084
CID 5460301
5-Acetamidopyridine-2-carboxylic acid
CID 5278292
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
Diethyl 2,5-pyridinedicarboxylate
CID 254728
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
Kdoam-1
CID 126961671
4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic Acid
CID 893698

Frequently Asked Questions

What is the IUPAC name of piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate?
The IUPAC name of piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate (CID 139072263) is piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate.
What is the SMILES notation for piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate?
The canonical SMILES for piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate is C1C[NH2+]CC[NH2+]1.O.O.O=C([O-])c1ccc(C(=O)[O-])nc1.
What is the InChIKey of piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate?
The InChIKey is BCBDLAPAVZBKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C4H10N2.2H2O/c9-6(10)4-1-2-5(7(11)12)8-3-4;1-2-6-4-3-5-1;;/h1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;2*1H2.
What are the key properties of piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate?
piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate has a molecular weight of 289.29 g/mol, XLogP of -6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1,4-diium;pyridine-2,5-dicarboxylate;dihydrate is sourced from PubChem (CID 139072263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).