Iothalamic acid

CAT: 1299-RM-I152500-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I152500-02Size:25 mg

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CAS Number

2276-90-6

Synonyms

Iotalamic acid;3-acetamido-2,4,6-triiodo-5- (methylcarbamoyl) benzoic acid

Molecular Formula

C11H9I3N2O4

Molecular Weight

613.92

Target Alternative Name

Iothalamic acid

Product Name Synonym

Iotalamic acid;3-acetamido-2,4,6-triiodo-5- (methylcarbamoyl) benzoic acid

Chemical Information

Iothalamic Acid

Iotalamic acid is an organic molecular entity.

CAS Number	2276-90-6
PubChem CID	3737
IUPAC Name	3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Molecular Formula	C11H9I3N2O4
Molecular Weight	613.91
XLogP	1.9
Topological Polar Surface Area	95.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	420

SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I

InChI

InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)

InChIKey

UXIGWFXRQKWHHA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2276-90-6

CID: 3737

Formula: C11H9I3N2O4

MW: 613.91

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	613.91
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	613.7696
Monoisotopic Mass	613.7696
Topological Polar Surface Area	95.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	420
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	1
Compound Is Canonicalized	Yes

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