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Chemical structure of Hemicholinium 3

GC64193

Hemicholinium 3

Also known as 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol dibromide

Hemicholinium 3 is a competitive inhibitor of the high affinity choline transporter (HACU) with a Ki value of 25 nM

ChemicalCAS312-45-8MW574.35FormulaC24H34Br2N2O4
CAS number
312-45-8
Molecular weight
574.35
Formula
C24H34Br2N2O4
Solubility
Water ： 33·33 mg/mL (58·03 mM; Need ultrasonic)
InChIKey
OPYKHUMNFAMIBL-UHFFFAOYSA-L
Catalogue number
GC64193
Brand
GLPBIO
Computed properties PubChem CID 9399 · TPSA 58.9 Ų · H-bond donors 2 · H-bond acceptors 6
TPSA
58.9 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
32

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.[Br-].[Br-]

Computed descriptors from PubChem (CID 9399), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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