Iothalamate Sodium I-125

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 Formula	C₁₂H₁₁I₂N₂NaO₄
Molecular Weight	524.02 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	523.87060 g/mol
Monoisotopic Mass	523.87060 g/mol
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	424
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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