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HC-3

CAT: 0013-GTR19197543-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197543-02Size:50 mg
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Description
HC-3 is a selective inhibitor of choline kinase (ChoK) that functions by binding to the enzyme's conserved hydrophobic groove on its C-terminal lobe. This small molecule is a valuable research tool for studying choline metabolism in cancer biology, enabling both in vitro enzymatic assays and cellular pathway analysis.
CAS Number
18997-39-2
Smiles
[Cl-].C[N+]1 (C) CCOC (O) (C1) c1ccc (cc1) -c1ccc (cc1) C1 (O) C[N+] (C) (C) CCO1
Molecular Formula
C24H34ClN2O4
Molecular Weight
450.0
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hemicholinium dichloride
CAS Number18997-39-2
PubChem CID139034611
IUPAC Name2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol dichloride
Molecular FormulaC24H34Cl2N2O4
Molecular Weight485.4
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity544
SMILES
C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Cl-].[Cl-]
InChI
InChI=1S/C24H34N2O4.2ClH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKey
WYRWVFLAKFOEBQ-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Hemicholinium dichloride
CAS: 18997-39-2
CID: 139034611
Formula: C24H34Cl2N2O4
MW: 485.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass484.1895630
Monoisotopic Mass484.1895630
Topological Polar Surface Area58.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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