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

• ChemBase ID: 144359
• Molecular Formular: C22H50Cl6N6O
• Molecular Mass: 627.39
• Monoisotopic Mass: 624.21772633
• SMILES: C1CN2CCC1C(C2)N1CCNCC1.C1CN2CCC1C(C2)N1CCNCC1.O.Cl.Cl.Cl.Cl.Cl.Cl
• Canonical SMILES: N1CCN(CC1)C1CN2CCC1CC2.N1CCN(CC1)C1CN2CCC1CC2.O.Cl.Cl.Cl.Cl.Cl.Cl
• InChI: 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
• InChIKey: SQFHOVFACWKUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane) hydrate hexahydrochloride
• IUPAC Traditional name: bis(3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane) hydrate hexahydrochloride
• Synonyms: 3-Piperazin-1-ylquinuclidine trihydrochloride hemihydrate

Database IDs

• MDL Number: MFCD18428119
• PubChem SID: 162238574
• PubChem CID: 53398988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.253403
• LogD (pH = 7.4): -3.631042
• Log P: 0.029890109
• Molar Refractivity: 58.7138 cm^3
• Polarizability: 23.3951 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H50Cl6N6O

DETAILS

Sigma Aldrich - CBR01077

Other Notes
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Legal Information
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