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2D Structure
Also known as:
Molecular Formula
C12H11I2N2NaO4
Molecular Weight
524.02  g/mol
InChI Key
QDBYJNIFVCJIKO-UHFFFAOYSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
2.1.2 InChI
InChI=1S/C12H12I2N2O4.Na/c1-4-6(11(18)15-3)8(13)10(16-5(2)17)9(14)7(4)12(19)20;/h1-3H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
2.1.3 InChI Key
QDBYJNIFVCJIKO-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CC1=C(C(=C(C(=C1C(=O)[O-])I)NC(=O)C)I)C(=O)NC.[Na+]
2.2 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 524.02 g/mol
Molecular Formula C12H11I2N2NaO4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass523.87060 g/mol
Monoisotopic Mass523.87060 g/mol
Topological Polar Surface Area98.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity424
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2