Metabolite M2 (piperaquine)

Name
M2 (piperaquine)
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
W2EDP2M72B
CAS number
Not Available
Weight
Average: 551.52
Monoisotopic: 550.2014651
Chemical Formula
C29H32Cl2N6O
InChI Key
SPGYMJCKLXKEMW-UHFFFAOYSA-N
InChI
InChI=1S/C29H32Cl2N6O/c30-22-2-4-24-26(20-22)32-8-6-27(24)35-16-12-33(13-17-35)9-1-10-34-14-18-36(19-15-34)28-7-11-37(38)29-21-23(31)3-5-25(28)29/h2-8,11,20-21H,1,9-10,12-19H2
IUPAC Name
7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinolin-1-ium-1-olate
SMILES
[O-][N+]1=CC=C(N2CCN(CCCN3CCN(CC3)C3=CC=NC4=C3C=CC(Cl)=C4)CC2)C2=C1C=C(Cl)C=C2
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-223.52303
predicted
DeepCCS 1.0 (2019)
[M+H]+225.88103
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.03807
predicted
DeepCCS 1.0 (2019)
ChemSpider
48060479
ZINC
ZINC000077312500
Predicted Properties
PropertyValueSource
Water Solubility0.0133 mg/mLALOGPS
logP3.9ALOGPS
logP4.17Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)8.39Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.79 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity156.98 m3·mol-1Chemaxon
Polarizability60.6 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon