bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride

C22H50Cl6N6O — CID 53398988

IUPACbis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride
SMILESC1CN(C2CN3CCC2CC3)CCN1.C1CN(C2CN3CCC2CC3)CCN1.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C11H21N3.6ClH.H2O/c2*1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14;;;;;;;/h2*10-12H,1-9H2;6*1H;1H2
InChIKeySQFHOVFACWKUIF-UHFFFAOYSA-N
MW627.40 g/mol
LogP1.68
Rot. Bonds2

About bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride

bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride (PubChem CID 53398988) has the molecular formula C22H50Cl6N6O and a molecular weight of 627.40 g/mol. Its IUPAC name is bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride.

Molecular Properties

Compound Namebis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride
PubChem CID53398988
Molecular FormulaC22H50Cl6N6O
Molecular Weight627.40 g/mol
Exact Mass624.22
IUPAC Namebis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride
SMILESC1CN(C2CN3CCC2CC3)CCN1.C1CN(C2CN3CCC2CC3)CCN1.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C11H21N3.6ClH.H2O/c2*1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14;;;;;;;/h2*10-12H,1-9H2;6*1H;1H2
InChIKeySQFHOVFACWKUIF-UHFFFAOYSA-N
XLogP1.68
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride?
The IUPAC name of bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride (CID 53398988) is bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride.
What is the SMILES notation for bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride?
The canonical SMILES for bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride is C1CN(C2CN3CCC2CC3)CCN1.C1CN(C2CN3CCC2CC3)CCN1.Cl.Cl.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride?
The InChIKey is SQFHOVFACWKUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H21N3.6ClH.H2O/c2*1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14;;;;;;;/h2*10-12H,1-9H2;6*1H;1H2.
What are the key properties of bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride?
bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride has a molecular weight of 627.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-piperazin-1-yl-1-azabicyclo[2.2.2]octane);hydrate;hexahydrochloride is sourced from PubChem (CID 53398988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).