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Temiverine hydrochloride monohydrate

CAT: 0013-GTR19211266-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211266-01Size:25 mg
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Description
Temiverine hydrochloride monohydrate is a dual-acting research compound exhibiting both anticholinergic and calcium channel blocking properties. It is utilized in pharmacological studies, particularly in vitro and in vivo research investigating smooth muscle function, urinary bladder hyperactivity, and gastrointestinal motility disorders.
CAS Number
791115-04-3
Smiles
O.Cl.CCN (CC) CC#CC (C) (C) OC (=O) C (O) (C1CCCCC1) c1ccccc1
Molecular Formula
C24H38ClNO4
Molecular Weight
440.02
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Temiverine hydrochloride hydrate

Temiverine hydrochloride hydrate is a member of benzenes.

CAS Number791115-04-3
PubChem CID636417
IUPAC Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
Molecular FormulaC24H38ClNO4
Molecular Weight440.0
Topological Polar Surface Area50.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity557
SMILES
CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl
InChI
InChI=1S/C24H35NO3.ClH.H2O/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3;1H;1H2
InChIKey
FERSVTRMSSXKOL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Temiverine hydrochloride hydrate
CAS: 791115-04-3
CID: 636417
Formula: C24H38ClNO4
MW: 440.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass439.2489364
Monoisotopic Mass439.2489364
Topological Polar Surface Area50.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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