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Piperaquine Impurity E

CAT: 1596-AR-P02075-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P02075-06Size:250 Units
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CAS Number
86486-21-7
Synonyms
1,4-bis (3- (4- (7-chloroquinolin-4-yl) piperazin-1-yl) propyl) piperazine
Molecular Formula
C36H46Cl2N8
Molecular Weight
661.72
API Name
Piperaquine

Chemical Information

1,4-Bis(3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propyl)piperazine
CAS Number86486-21-7
PubChem CID141384488
IUPAC Name7-chloro-4-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
Molecular FormulaC36H46Cl2N8
Molecular Weight661.7
XLogP5.8
Topological Polar Surface Area45.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity834
SMILES
C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)CCCN5CCN(CC5)C6=C7C=CC(=CC7=NC=C6)Cl
InChI
InChI=1S/C36H46Cl2N8/c37-29-3-5-31-33(27-29)39-9-7-35(31)45-23-19-43(20-24-45)13-1-11-41-15-17-42(18-16-41)12-2-14-44-21-25-46(26-22-44)36-8-10-40-34-28-30(38)4-6-32(34)36/h3-10,27-28H,1-2,11-26H2
InChIKey
FOMVJBVEKHCGDV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Bis(3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propyl)piperazine
CAS: 86486-21-7
CID: 141384488
Formula: C36H46Cl2N8
MW: 661.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight661.7
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass660.3222489
Monoisotopic Mass660.3222489
Topological Polar Surface Area45.2 Ų
Heavy Atom Count46
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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