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Tetradehydrothalictrifoline

CAT: 0013-GTR19165459-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19165459-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Tetradehydrothalictrifoline
CAS Number
114073-47-1
Product Name Alternative
Tetradehydrothalictrifoline
Purity
98.23% (May vary between batches)
Solubility
DMSO:3.51 mg/mL (10.02 mM)
Smiles
CC1=C2C=3C (=CC (OC) =C (OC) C3) CC[N+]2=CC4=C1C=CC5=C4OCO5
Molecular Formula
C21H20NO4
Molecular Weight
350.39
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Tetradehydrothalictrifoline
CAS Number114073-47-1
PubChem CID10020773
IUPAC Name16,17-dimethoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene
Molecular FormulaC21H20NO4+
Molecular Weight350.4
XLogP4
Topological Polar Surface Area40.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge1
Complexity516
SMILES
CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)OC)OCO3
InChI
InChI=1S/C21H20NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-10H,6-7,11H2,1-3H3/q+1
InChIKey
PYGFJTFYEYTZPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetradehydrothalictrifoline
CAS: 114073-47-1
CID: 10020773
Formula: C21H20NO4+
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass350.13923312
Monoisotopic Mass350.13923312
Topological Polar Surface Area40.8 Ų
Heavy Atom Count26
Formal Charge1
Complexity516
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M29059-01Tetradehydrothalictrifoline

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