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Molecule
Quinoline, 4,4′-(1,3-Propanediyldi-4,1-Piperazinediyl)Bis[7-Chloro-
CAS: 4085-31-8 · C29H32Cl2N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4085-31-8
- Molecular Formula
- C29H32Cl2N6
- Molecular Mass
- 535.52 g/mol
Identifiers
CAS Registry Number
4085-31-8
SMILES
Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChI Key
UCRHFBCYFMIWHC-UHFFFAOYSA-N
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
Names and Synonyms
- Quinoline, 4,4′-(1,3-Propanediyldi-4,1-Piperazinediyl)Bis[7-Chloro- Systematic Name
- Quinoline, 4,4′-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro- Synonym
- Quinoline, 4,4′-(trimethylenedi-4,1-piperazinediyl)bis[7-chloro- Synonym
- 4,4′-(1,3-Propanediyldi-4,1-piperazinediyl)bis[7-chloroquinoline] Synonym
- Piperaquinoline Synonym
- Piperaquine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 535.52 g/mol | CAS Common Chemistry |
| 535.5230000000003 g/mol | RDKit | |
| 535.523 g/mol | RDKit | |
| 535.517 g/mol | chempirical lib | |
| 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 |
| 36.76 Ų | chempirical lib | |
| LogP | 5.4241000000000055 | RDKit |
| 5.4241 | RDKit | |
| 5.61 | chempirical lib | |
| Molar Refractivity | 155.4289999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3793 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 534.206550384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 535.52 g/mol. Edit any field — others recompute live.
