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GSK3-IN-3

CAT: 0127-BUP01062-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01062-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
331963-27-0
Purity
=98%
Smiles
C(C)N1C=2C(C(O)=C(C(NNC(CCCCCCCCCCC)=O)=O)C1=O)=CC=CC2

Chemical Information

N'-dodecanoyl-1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
CAS Number331963-27-0
PubChem CID54687085
IUPAC NameN'-dodecanoyl-1-ethyl-4-hydroxy-2-oxoquinoline-3-carbohydrazide
Molecular FormulaC24H35N3O4
Molecular Weight429.6
XLogP6.5
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity647
SMILES
CCCCCCCCCCCC(=O)NNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC)O
InChI
InChI=1S/C24H35N3O4/c1-3-5-6-7-8-9-10-11-12-17-20(28)25-26-23(30)21-22(29)18-15-13-14-16-19(18)27(4-2)24(21)31/h13-16,29H,3-12,17H2,1-2H3,(H,25,28)(H,26,30)
InChIKey
MHKIYMMTEMNCFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N'-dodecanoyl-1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
CAS: 331963-27-0
CID: 54687085
Formula: C24H35N3O4
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP36.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass429.26275661
Monoisotopic Mass429.26275661
Topological Polar Surface Area98.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity647
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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