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Quinoline, 4,4′-(1,3-Propanediyldi-4,1-Piperazinediyl)Bis[7-Chloro-
CAS: 4085-31-8 | C29H32Cl2N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4085-31-8
Molecular Formula:
C29H32Cl2N6
Molecular Mass:
535.52 g/mol
Names and Synonyms:
Quinoline, 4,4′-(1,3-Propanediyldi-4,1-Piperazinediyl)Bis[7-Chloro-
Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-
Quinoline, 4,4′-(trimethylenedi-4,1-piperazinediyl)bis[7-chloro-
4,4′-(1,3-Propanediyldi-4,1-piperazinediyl)bis[7-chloroquinoline]
Piperaquinoline
Piperaquine
Identifiers:
SMILES:
Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChI:
InChI=1S/C29H32Cl2N6/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/h2-9,20-21H,1,10-19H2
Key Properties
Melting Point
198-200 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 535.52 g/mol | CAS Common Chemistry |
| 535.5230000000003 g/mol | RDKit | |
| 534.206550384 g/mol | RDKit | |
| Canonical SMILES | 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/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/h2-9,20-21H,1,10-19H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCRHFBCYFMIWHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro- | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 38.74 Ų | RDKit |
| LogP | 5.4241000000000055 | RDKit |
| Molar Refractivity | 155.4289999999997 | RDKit |
