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N-Nitroso Vortioxetine

CAT: 0572-TRC-N620560-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N620560-100MGSize:100 mg
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CAS Number
2925447-38-5
Synonyms
1-[2-[(2,4-Dimethylphenyl)thio]phenyl]-4-nitroso- Piperazine
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
O=NN1CCN(C=2C=CC=CC2SC3=CC=C(C=C3C)C)CC1
Molecular Formula
C18 H21 N3 O S
Molecular Weight
327.4438
InChI
InChI=1S/C18H21N3OS/c1-14-7-8-17(15(2)13-14)23-18-6-4-3-5-16(18)20-9-11-21(19-22)12-10-20/h3-8,13H,9-12H2,1-2H3
Additionnal Information
IUPAC name: 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-nitroso-vortioxetine
CAS Number2925447-38-5
PubChem CID171379179
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine
Molecular FormulaC18H21N3OS
Molecular Weight327.4
XLogP4.6
Topological Polar Surface Area61.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity386
SMILES
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCN(CC3)N=O)C
InChI
InChI=1S/C18H21N3OS/c1-14-7-8-17(15(2)13-14)23-18-6-4-3-5-16(18)20-9-11-21(19-22)12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKey
YIIUDRJFZCPCTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-nitroso-vortioxetine
CAS: 2925447-38-5
CID: 171379179
Formula: C18H21N3OS
MW: 327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.4
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass327.14053348
Monoisotopic Mass327.14053348
Topological Polar Surface Area61.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity386
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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