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Desmethoxy Ranolazine-d5

CAT: 0024-sc-500970Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-500970Size:1 mg
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CAS Number
1794788-57-0

Chemical Information

Desmethoxy Ranolazine-d5
CAS Number1794788-57-0
PubChem CID71315705
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2,3,4,5,6-pentadeuteriophenoxy)propyl]piperazin-1-yl]acetamide
Molecular FormulaC23H31N3O3
Molecular Weight402.5
XLogP2.8
Topological Polar Surface Area65
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity480
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OCC(CN2CCN(CC2)CC(=O)NC3=C(C=CC=C3C)C)O)[2H])[2H]
InChI
InChI=1S/C23H31N3O3/c1-18-7-6-8-19(2)23(18)24-22(28)16-26-13-11-25(12-14-26)15-20(27)17-29-21-9-4-3-5-10-21/h3-10,20,27H,11-17H2,1-2H3,(H,24,28)/i3D,4D,5D,9D,10D
InChIKey
NISYIGQLESDPPH-GGXSZSEQSA-N
Chemical Structure
2D Structure
2D structure of Desmethoxy Ranolazine-d5
CAS: 1794788-57-0
CID: 71315705
Formula: C23H31N3O3
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass402.26792559
Monoisotopic Mass402.26792559
Topological Polar Surface Area65 Ų
Heavy Atom Count29
Formal Charge0
Complexity480
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes