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PG01037 dihydrochloride

CAT: 0024-sc-364578ASize: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-364578ASize:25 mg
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CAS Number
675599-62-9

Chemical Information

PG-01037 Dihydrochloride
CAS Number675599-62-9
PubChem CID90488894
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide;dihydrochloride
Molecular FormulaC26H28Cl4N4O
Molecular Weight554.3
Topological Polar Surface Area48.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity632
SMILES
C1CN(CCN1C/C=C/CNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=C(C(=CC=C4)Cl)Cl.Cl.Cl
InChI
InChI=1S/C26H26Cl2N4O.2ClH/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23;;/h1-13H,14-19H2,(H,30,33);2*1H/b4-3+;;
InChIKey
DACFFMAXBWGOKQ-CZEFNJPISA-N
Chemical Structure
2D Structure
2D structure of PG-01037 Dihydrochloride
CAS: 675599-62-9
CID: 90488894
Formula: C26H28Cl4N4O
MW: 554.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass554.098772
Monoisotopic Mass552.101722
Topological Polar Surface Area48.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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