chempirical

Piperaquine phosphate

C29H35Cl2N6O4PCAS 85547-56-4633.51 g/mol

Open in Covalent MOL file
ClNNNNNClNOPHOHOOH
Aryl halidePhosphateTertiary amine

Properties

Molecular formula
C29H35Cl2N6O4P
Molar mass
633.51 g/mol
Exact mass
632.1834 Da
logP
4.50Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6

Identifiers

CAS number
85547-56-4
SMILES
Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O
InChIKey
KATNPMSTHHZOTK-UHFFFAOYSA-N
InChI
InChI=1S/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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-, phosphate (1:1)
  • Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-, phosphate

Work with Piperaquine phosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4′-(1,3-Propanediyldi-4,1-piperazinediyl)bis[7-chloroquinoline]4085-31-880 % similar (±)-Chloroquine diphosphate50-63-553 % similar Chloroquine54-05-739 % similar 4-Amino-7-chloroquinoline1198-40-938 % similar Chloroquine sulfate132-73-038 % similar Hydroxychloroquine118-42-338 % similar 7-Chloro-4-hydrazinylquinoline23834-14-238 % similar Hydroxychloroquine sulfate747-36-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook