piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate

C14H36N6O7 — CID 139202381

IUPACpiperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate
SMILESC1C[NH2+]CCN1.C1C[NH2+]CCN1.O.O.O.O=C([O-])N1CCN(C(=O)[O-])CC1
InChIInChI=1S/C6H10N2O4.2C4H10N2.3H2O/c9-5(10)7-1-2-8(4-3-7)6(11)12;2*1-2-6-4-3-5-1;;;/h1-4H2,(H,9,10)(H,11,12);2*5-6H,1-4H2;3*1H2
InChIKeyYSDBWCXHQCCMLZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP-8.88
Rot. Bonds

About piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate

piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate (PubChem CID 139202381) has the molecular formula C14H36N6O7 and a molecular weight of 400.48 g/mol. Its IUPAC name is piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate.

Molecular Properties

Compound Namepiperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate
PubChem CID139202381
Molecular FormulaC14H36N6O7
Molecular Weight400.48 g/mol
Exact Mass400.26
IUPAC Namepiperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate
SMILESC1C[NH2+]CCN1.C1C[NH2+]CCN1.O.O.O.O=C([O-])N1CCN(C(=O)[O-])CC1
InChIInChI=1S/C6H10N2O4.2C4H10N2.3H2O/c9-5(10)7-1-2-8(4-3-7)6(11)12;2*1-2-6-4-3-5-1;;;/h1-4H2,(H,9,10)(H,11,12);2*5-6H,1-4H2;3*1H2
InChIKeyYSDBWCXHQCCMLZ-UHFFFAOYSA-N
XLogP-8.88
TPSA238.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-8.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate?
The IUPAC name of piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate (CID 139202381) is piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate.
What is the SMILES notation for piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate?
The canonical SMILES for piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate is C1C[NH2+]CCN1.C1C[NH2+]CCN1.O.O.O.O=C([O-])N1CCN(C(=O)[O-])CC1.
What is the InChIKey of piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate?
The InChIKey is YSDBWCXHQCCMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4.2C4H10N2.3H2O/c9-5(10)7-1-2-8(4-3-7)6(11)12;2*1-2-6-4-3-5-1;;;/h1-4H2,(H,9,10)(H,11,12);2*5-6H,1-4H2;3*1H2.
What are the key properties of piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate?
piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate has a molecular weight of 400.48 g/mol, XLogP of -8.88, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1,4-dicarboxylate;bis(piperazin-1-ium);trihydrate is sourced from PubChem (CID 139202381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).