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Aripiprazole Lauroxil
CAS: 1259305-29-7 | C36H51Cl2N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1259305-29-7
Molecular Formula:
C36H51Cl2N3O4
Molecular Mass:
660.73 g/mol
Names and Synonyms:
Aripiprazole Lauroxil
Dodecanoic acid, [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester
RDC 3317
Aripiprazole lauroxil
(7-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)-2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl dodecanoate
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChI:
InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 660.73 g/mol | CAS Common Chemistry |
| 660.7270000000002 g/mol | RDKit | |
| 659.3256624720001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(C=4C=CC=C(Cl)C4Cl)CC3)C=C21)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDINXHAORAAYAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aripiprazole lauroxil | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32000000000001 Ų | RDKit |
| LogP | 8.675400000000007 | RDKit |
| Molar Refractivity | 184.89599999999936 | RDKit |
