1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

2.1.2 InChI

InChI=1S/C12H11I3N2O4.Ca/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+2/p-1

2.1.3 InChI Key

NFPOXAJSEDNBPR-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.[Ca+2]

2.1.5 Isomeric SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.[Ca+2]

2.2 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀CaI₃N₂O₄+
Molecular Weight	667.01 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	666.7401 g/mol
Monoisotopic Mass	666.7401 g/mol
Topological Polar Surface Area	89.5 A^2
Heavy Atom Count	22
Formal Charge	1
Complexity	443
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

Calcium Metrizoate