oxalate;bis(piperazine-1,4-diium);dihydrate

C12H28N4O10 — CID 139070011

IUPACoxalate;bis(piperazine-1,4-diium);dihydrate
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C4H10N2.2C2H2O4.2H2O/c2*1-2-6-4-3-5-1;2*3-1(4)2(5)6;;/h2*5-6H,1-4H2;2*(H,3,4)(H,5,6);2*1H2
InChIKeySNUCRVYFTWUNTQ-UHFFFAOYSA-N
MW388.37 g/mol
LogP-14.42
Rot. Bonds

About oxalate;bis(piperazine-1,4-diium);dihydrate

oxalate;bis(piperazine-1,4-diium);dihydrate (PubChem CID 139070011) has the molecular formula C12H28N4O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is oxalate;bis(piperazine-1,4-diium);dihydrate.

Molecular Properties

Compound Nameoxalate;bis(piperazine-1,4-diium);dihydrate
PubChem CID139070011
Molecular FormulaC12H28N4O10
Molecular Weight388.37 g/mol
Exact Mass388.18
IUPAC Nameoxalate;bis(piperazine-1,4-diium);dihydrate
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C4H10N2.2C2H2O4.2H2O/c2*1-2-6-4-3-5-1;2*3-1(4)2(5)6;;/h2*5-6H,1-4H2;2*(H,3,4)(H,5,6);2*1H2
InChIKeySNUCRVYFTWUNTQ-UHFFFAOYSA-N
XLogP-14.42
TPSA289.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-14.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

piperazine-1,4-diium diacetate
CID 139082665
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potassium;iron(3+);oxalate;trihydrate
CID 102601672
bis(cerium(3+));oxalate;decahydrate
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manganese(2+);oxalate;tetrahydrate
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Frequently Asked Questions

What is the IUPAC name of oxalate;bis(piperazine-1,4-diium);dihydrate?
The IUPAC name of oxalate;bis(piperazine-1,4-diium);dihydrate (CID 139070011) is oxalate;bis(piperazine-1,4-diium);dihydrate.
What is the SMILES notation for oxalate;bis(piperazine-1,4-diium);dihydrate?
The canonical SMILES for oxalate;bis(piperazine-1,4-diium);dihydrate is C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].
What is the InChIKey of oxalate;bis(piperazine-1,4-diium);dihydrate?
The InChIKey is SNUCRVYFTWUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10N2.2C2H2O4.2H2O/c2*1-2-6-4-3-5-1;2*3-1(4)2(5)6;;/h2*5-6H,1-4H2;2*(H,3,4)(H,5,6);2*1H2.
What are the key properties of oxalate;bis(piperazine-1,4-diium);dihydrate?
oxalate;bis(piperazine-1,4-diium);dihydrate has a molecular weight of 388.37 g/mol, XLogP of -14.42, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalate;bis(piperazine-1,4-diium);dihydrate is sourced from PubChem (CID 139070011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).