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Entacapone sodium salt

CAT: 0013-GTR19205934-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205934-01Size:25 mg
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Description
Entacapone sodium salt
CAS Number
1047659-02-8
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
[Na].CCN (CC) C (=O) C (=C\c1cc (O) c (O) c (c1) N (=O) =O) \C#N
Molecular Formula
C14H15N3NaO5
Molecular Weight
328.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Entacapone sodium salt
CAS Number1047659-02-8
PubChem CID78357787
IUPAC Namesodium 4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate
Molecular FormulaC14H14N3NaO5
Molecular Weight327.27
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity500
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)[O-])[N+](=O)[O-])/C#N.[Na+]
InChI
InChI=1S/C14H15N3O5.Na/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;/h5-7,18-19H,3-4H2,1-2H3;/q;+1/p-1/b10-5+;
InChIKey
UMQUSXKIIWDDTK-OAZHBLANSA-M
Chemical Structure
2D Structure
2D structure of Entacapone sodium salt
CAS: 1047659-02-8
CID: 78357787
Formula: C14H14N3NaO5
MW: 327.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.27
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass327.08311484
Monoisotopic Mass327.08311484
Topological Polar Surface Area133 Ų
Heavy Atom Count23
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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