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Iroxanadine sulfate

CAT: 0013-GTR19210495-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210495-01Size:25 mg
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Description
Iroxanadine sulfate
CAS Number
276690-61-0
Field of Research
Metabolism Research, Signal Transduction
Smiles
S (=O) (=O) (O) O.C (C1NC (=NOC1) C=2C=CC=NC2) N3CCCCC3
Molecular Formula
C14H22N4O5S
Molecular Weight
358.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Iroxanadine sulfate
CAS Number276690-61-0
PubChem CID22466418
IUPAC Name5-(piperidin-1-ylmethyl)-3-pyridin-3-yl-5,6-dihydro-2H-1,2,4-oxadiazine;sulfuric acid
Molecular FormulaC14H22N4O5S
Molecular Weight358.42
Topological Polar Surface Area133
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity396
SMILES
C1CCN(CC1)CC2CONC(=N2)C3=CN=CC=C3.OS(=O)(=O)O
InChI
InChI=1S/C14H20N4O.H2O4S/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12;1-5(2,3)4/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17);(H2,1,2,3,4)
InChIKey
KRDJXQILWJDTAQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iroxanadine sulfate
CAS: 276690-61-0
CID: 22466418
Formula: C14H22N4O5S
MW: 358.42
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.42
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass358.13109099
Monoisotopic Mass358.13109099
Topological Polar Surface Area133 Ų
Heavy Atom Count24
Formal Charge0
Complexity396
Isotope Atom Count0
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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