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PE 154

CAT: 0607-B7585-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7585-50Size:50 mg
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Description
human acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitor
CAS Number
1192750-33-6
Product Name Alternative
(1Z,N'E)-2-(4-(((E)-(7-(diethylamino)-2,4-dioxochroman-3-ylidene)methyl)amino)phenyl)-N'-(1,2,3,4-tetrahydroacridin-9(10H)-ylidene)acetohydrazonic acid
Field of Research
Neuroscience AChE
Form
Yellow solid
Solubility
<29.48mg/ml in DMSO
Smiles
CCN(C1=CC(O2)=C(C(/C(C2=O)=C([H])\NC3=CC=C(C/C(O)=N/N=C4C5=CC=CC=C5NC6=C/4CCCC6)C=C3)=O)C=C1)CC
Molecular Formula
C35H35N5O4
Molecular Weight
589.68
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

2-[4-[[7-(Diethylamino)-4-hydroxy-2-oxochromen-3-yl]methylideneamino]phenyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)acetohydrazide
CAS Number1192750-33-6
PubChem CID135870290
IUPAC Name2-[4-[[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]methylideneamino]phenyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)acetohydrazide
Molecular FormulaC35H35N5O4
Molecular Weight589.7
XLogP6.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1070
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=NC3=CC=C(C=C3)CC(=O)NNC4=C5CCCCC5=NC6=CC=CC=C64)O
InChI
InChI=1S/C35H35N5O4/c1-3-40(4-2)24-17-18-27-31(20-24)44-35(43)28(34(27)42)21-36-23-15-13-22(14-16-23)19-32(41)38-39-33-25-9-5-7-11-29(25)37-30-12-8-6-10-26(30)33/h5,7,9,11,13-18,20-21,42H,3-4,6,8,10,12,19H2,1-2H3,(H,37,39)(H,38,41)
InChIKey
RSKDYQUBLFFWPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[7-(Diethylamino)-4-hydroxy-2-oxochromen-3-yl]methylideneamino]phenyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)acetohydrazide
CAS: 1192750-33-6
CID: 135870290
Formula: C35H35N5O4
MW: 589.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.7
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass589.26890461
Monoisotopic Mass589.26890461
Topological Polar Surface Area116 Ų
Heavy Atom Count44
Formal Charge0
Complexity1070
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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