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Trecetilide fumarate

CAT: 0013-GTR19241919-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241919-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Trecetilide is a Class III antiarrhythmic agent used in research to study potassium channel blockade. It is applied in both in vitro electrophysiology assays and in vivo models for investigating cardiac arrhythmia mechanisms and potential therapeutic interventions.
CAS Number
191349-60-7
Smiles
CC (C) (F) CCCCCN (CC) CCC[C@@H] (C1=CC=C (C=C1) NS (C) (=O) =O) O.OC (/C=C/C (O) =O) =O.CC (C) (F) CCCCCN (CC) CCC[C@@H] (C2=CC=C (C=C2) NS (C) (=O) =O) O
Molecular Formula
C21H37FN2O3S 1/2C4H4O4
Molecular Weight
474.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trecetilide Fumarate

See also: Trecetilide (has active moiety).

CAS Number191349-60-7
PubChem CID6441132
IUPAC Name(E)-but-2-enedioic acid;bis(N-[4-[(1S)-4-[ethyl-(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide)
Molecular FormulaC46H78F2N4O10S2
Molecular Weight949.3
Topological Polar Surface Area231
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count30
Heavy Atom Count64
Formal Charge0
Complexity633
SMILES
CCN(CCCCCC(C)(C)F)CCC[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)O.CCN(CCCCCC(C)(C)F)CCC[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C21H37FN2O3S.C4H4O4/c2*1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27;5-3(6)1-2-4(7)8/h2*11-14,20,23,25H,5-10,15-17H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*20-;/m00./s1
InChIKey
ODFOUAATRQAOLG-MMSVOLSESA-N
Chemical Structure
2D Structure
2D structure of Trecetilide Fumarate
CAS: 191349-60-7
CID: 6441132
Formula: C46H78F2N4O10S2
MW: 949.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight949.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count30
Exact Mass948.51274337
Monoisotopic Mass948.51274337
Topological Polar Surface Area231 Ų
Heavy Atom Count64
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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