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Fluphenazine Decanoate
CAS: 5002-47-1 | C32H44F3N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5002-47-1
Molecular Formula:
C32H44F3N3O2S
Molecular Mass:
591.78 g/mol
Names and Synonyms:
Fluphenazine Decanoate
Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester
Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester
1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-, decanoate (ester)
SQ 10733
Fluphenazine decanoate
Fluorophenazine decanoate
Dapotum D
Lyogen
Modecate
Flufenazine decanoate
Prolixin decanoate
Moditen depot
QD 10733
Depot
NSC 169510
2-(4-(3-(2-(Trifluoromethyl)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethyl decanoate
Identifiers:
SMILES:
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI:
InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
Key Properties
Melting Point
30-32 °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 | 591.78 g/mol | CAS Common Chemistry |
| 591.7840000000001 g/mol | RDKit | |
| 591.310633308 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN1CCN(CC1)CCCN2C=3C=CC=CC3SC4=CC=C(C=C42)C(F)(F)F)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIQCGTZFEYDQMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-32 °C | CAS Common Chemistry |
| Name | Fluphenazine decanoate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.02 Ų | RDKit |
| LogP | 7.99970000000001 | RDKit |
| Molar Refractivity | 160.08099999999965 | RDKit |
