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85547-56-4

Basic Information
CAS No.: 85547-56-4
Name: 4,4'-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline) phosphate
Molecular Structure:
Molecular Structure of 85547-56-4 (4,4'-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline) phosphate)
Formula: C29H32Cl2N6.H3PO4
Molecular Weight: 927.5
Synonyms: Piperaquine phosphate;
EINECS: 1312995-182-4
Boiling Point: 721.1 °C at 760 mmHg
Flash Point: 389.9 °C
PSA: 126.31000
LogP: 4.50130
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Specification

The 4,4'-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline) phosphate, with the CAS registry number 85547-56-4, is also known as Piperaquine phosphate. This chemical's molecular formula is C29H32Cl2N6·H3PO4 and molecular weight is 633.51. What's more, its IUPAC name is called 7-Chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl] piperazin-1-yl]quinoline; phosphoric acid.

Physical properties about 4,4'-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline) phosphate are: (1) ACD/LogP: 5.15; (2) # of Rule of 5 Violations: 2; (3) #H bond acceptors: 6; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 6; (6) Polar Surface Area: 38.74 Å2; (7) Flash Point: 389.9 °C; (8) Enthalpy of Vaporization: 105.34 kJ/mol; (9) Boiling Point: 721.1 °C at 760 mmHg; (10) Vapour Pressure: 1.21E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)O.Clc6ccc1c(nccc1N5CCN(CCCN4CCN(c2c3ccc(Cl)cc3ncc2)CC4)CC5)c6
(2) InChI: InChI=1/C29H32Cl2N6.H3O4P/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;1-5(2,3)4/h2-9,20-21H,1,10-19H2;(H3,1,2,3,4)
(3) InChIKey: KATNPMSTHHZOTK-UHFFFAOYAL