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Vortioxetine Dimer impurity

CAT: 1596-AR-V07068-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V07068-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2476761-84-7
Synonyms
1,2-bis (4- (2- ((2,4-dimethylphenyl) thio) phenyl) piperazin-1-yl) ethan-1-one
Molecular Formula
C38H44N4OS2
Molecular Weight
636.92
API Name
Vortioxetine

Chemical Information

Vortioxetine Impurity 22
CAS Number2476761-84-7
PubChem CID154631961
IUPAC Name1,2-bis[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]ethanone
Molecular FormulaC38H44N4OS2
Molecular Weight636.9
XLogP8.6
Topological Polar Surface Area80.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity921
SMILES
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCN(CC3)CC(=O)N4CCN(CC4)C5=CC=CC=C5SC6=C(C=C(C=C6)C)C)C
InChI
InChI=1S/C38H44N4OS2/c1-28-13-15-34(30(3)25-28)44-36-11-7-5-9-32(36)40-19-17-39(18-20-40)27-38(43)42-23-21-41(22-24-42)33-10-6-8-12-37(33)45-35-16-14-29(2)26-31(35)4/h5-16,25-26H,17-24,27H2,1-4H3
InChIKey
DDYYIMCZBQSPKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vortioxetine Impurity 22
CAS: 2476761-84-7
CID: 154631961
Formula: C38H44N4OS2
MW: 636.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight636.9
XLogP38.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass636.29565439
Monoisotopic Mass636.29565439
Topological Polar Surface Area80.6 Ų
Heavy Atom Count45
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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