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Molecule
Piperaquine Phosphate
CAS: 85547-56-4 · C29H35Cl2N6O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85547-56-4
- Molecular Formula
- C29H35Cl2N6O4P
- Molecular Mass
- 633.52 g/mol
Identifiers
CAS Registry Number
85547-56-4
SMILES
Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O
InChI Key
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)
Names and Synonyms
- Piperaquine Phosphate Common Name
- Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-, phosphate (1:1) Synonym
- Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-, phosphate Synonym
- Piperaquine phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 633.52 g/mol | CAS Common Chemistry |
| 633.5170000000005 g/mol | RDKit | |
| 633.517 g/mol | RDKit | |
| 633.511 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)O.ClC=1C=CC=2C(=NC=CC2N3CCN(CC3)CCCN4CCN(C=5C=CN=C6C=C(Cl)C=CC65)CC4)C1 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=KATNPMSTHHZOTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperaquine phosphate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 116.50000000000001 Ų | RDKit |
| 116.5 Ų | RDKit | |
| 128.11 Ų | chempirical lib | |
| LogP | 4.495500000000006 | RDKit |
| 4.4955 | RDKit | |
| Molar Refractivity | 169.69189999999963 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3793 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 632.1834455900001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 633.52 g/mol. Edit any field — others recompute live.
