Metabolite M5 (piperaquine)

Name
M5 (piperaquine)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
8E9FB4B2CE
CAS number
Not Available
Weight
Average: 567.52
Monoisotopic: 566.1963797
Chemical Formula
C29H32Cl2N6O2
InChI Key
RCSHZDPDBRFRIX-UHFFFAOYSA-N
InChI
InChI=1S/C29H32Cl2N6O2/c30-22-2-4-24-26(6-10-36(38)28(24)20-22)34-16-12-32(13-17-34)8-1-9-33-14-18-35(19-15-33)27-7-11-37(39)29-21-23(31)3-5-25(27)29/h2-7,10-11,20-21H,1,8-9,12-19H2
IUPAC Name
7-chloro-4-(4-{3-[4-(7-chloro-1-oxidoquinolin-1-ium-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=[N+]([O-])C4=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]-226.79167
predicted
DeepCCS 1.0 (2019)
[M+H]+229.18724
predicted
DeepCCS 1.0 (2019)
[M+Na]+235.09978
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00938 mg/mLALOGPS
logP1.57ALOGPS
logP3.07Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)8.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area66.84 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity160.55 m3·mol-1Chemaxon
Polarizability61.58 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon