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Mitoebselen-2

CAT: 0926-NQC97378-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-NQC97378-02Size:50 mg
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CAS Number
1638973-78-0
Smiles
C1=CC (=CC=C1C2=CC (=CC (=C2) OC (F) (F) F) O) O
Molecular Formula
C35H30ClN2O2PSe
Molecular Weight
656.00 g/mol
Controlled
No

Chemical Information

MitoEbselen-2
CAS Number1638973-78-0
PubChem CID154730924
IUPAC Name2-[[2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetyl]amino]ethyl-triphenylphosphanium chloride
Molecular FormulaC35H30ClN2O2PSe
Molecular Weight656.0
Topological Polar Surface Area49.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity813
SMILES
C1=CC=C(C=C1)[P+](CCNC(=O)CC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4[Se]3)(C5=CC=CC=C5)C6=CC=CC=C6.[Cl-]
InChI
InChI=1S/C35H29N2O2PSe.ClH/c38-34(26-27-20-22-28(23-21-27)37-35(39)32-18-10-11-19-33(32)41-37)36-24-25-40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31;/h1-23H,24-26H2;1H
InChIKey
RWZPPTYDYPSPOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MitoEbselen-2
CAS: 1638973-78-0
CID: 154730924
Formula: C35H30ClN2O2PSe
MW: 656.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass656.08986
Monoisotopic Mass656.08986
Topological Polar Surface Area49.4 Ų
Heavy Atom Count42
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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