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Closantel Sodium 50mg

CAT: 0628-A16467-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A16467-50Size:50 mg
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CAS Number
61438-64-0

Chemical Information

Closantel sodium
CAS Number61438-64-0
PubChem CID23683671
IUPAC Namesodium 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
Molecular FormulaC22H13Cl2I2N2NaO2
Molecular Weight685.1
Topological Polar Surface Area76
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity659
SMILES
CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)[O-])Cl)C(C#N)C3=CC=C(C=C3)Cl.[Na+]
InChI
InChI=1S/C22H14Cl2I2N2O2.Na/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29;/h2-9,17,29H,1H3,(H,28,30);/q;+1/p-1
InChIKey
LREGMDNUOGTSIK-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Closantel sodium
CAS: 61438-64-0
CID: 23683671
Formula: C22H13Cl2I2N2NaO2
MW: 685.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass683.83412
Monoisotopic Mass683.83412
Topological Polar Surface Area76 Ų
Heavy Atom Count31
Formal Charge0
Complexity659
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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