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Imazalil-d5 sulfate

CAT: 0931-TMID-0235-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMID-0235-01Size:1 mg
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CAS Number
1398065-92-3
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
Imazalil-d5 sulfate is a deuterated compound of Imazalil sulfate. Imazalil sulfate has a CAS number of 58594-72-2. Imazalil sulfate is a fungicide containing imidazole group, is extensively used for the prevention and treatment of fungal diseases in plants.
Smiles
S(=O)(=O)(O)O.C(CN1C=CN=C1)(OC(C(=C([2H])[2H])[2H])([2H])[2H])C2=C(Cl)C=C(Cl)C=C2
Molecular Formula
C14H11D5Cl2N2O5S
Molecular Weight
400.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Imazalil-d5 Sulfate
CAS Number1398065-92-3
PubChem CID71749458
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-(1,1,2,3,3-pentadeuterioprop-2-enoxy)ethyl]imidazole;sulfuric acid
Molecular FormulaC14H16Cl2N2O5S
Molecular Weight400.3
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity372
SMILES
[2H]C(=C([2H])C([2H])([2H])OC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl)[2H].OS(=O)(=O)O
InChI
InChI=1S/C14H14Cl2N2O.H2O4S/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;1-5(2,3)4/h2-6,8,10,14H,1,7,9H2;(H2,1,2,3,4)/i1D2,2D,7D2;
InChIKey
XVTXMTOYQVRHSK-XXANSLCBSA-N
Chemical Structure
2D Structure
2D structure of Imazalil-d5 Sulfate
CAS: 1398065-92-3
CID: 71749458
Formula: C14H16Cl2N2O5S
MW: 400.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass399.0470819
Monoisotopic Mass399.0470819
Topological Polar Surface Area110 Ų
Heavy Atom Count24
Formal Charge0
Complexity372
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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