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Molecule
Vortioxetine Hydrobromide
CAS: 960203-27-4 · C18H23BrN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 960203-27-4
- Molecular Formula
- C18H23BrN2S
- Molecular Mass
- 379.37 g/mol
Identifiers
CAS Registry Number
960203-27-4
SMILES
Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChI Key
VNGRUFUIHGGOOM-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H
Names and Synonyms
- Vortioxetine Hydrobromide Synonym
- Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-, hydrobromide (1:1) Synonym
- Lu AA 21004 hydrobromide Synonym
- Vortioxetine hydrobromide Synonym
- 1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.37 g/mol | CAS Common Chemistry |
| 379.3670000000002 g/mol | RDKit | |
| 379.367 g/mol | RDKit | |
| 381.253 g/mol | chempirical lib | |
| Canonical SMILES | Br.S(C=1C=CC=CC1N2CCNCC2)C3=CC=C(C=C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VNGRUFUIHGGOOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vortioxetine hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 4.442140000000004 | RDKit |
| 4.4421 | RDKit | |
| 4.77 | chempirical lib | |
| Molar Refractivity | 101.88570000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 378.0765318360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 379.37 g/mol. Edit any field — others recompute live.
