Ioxaglic Acid

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CAT#:1299-RM-I152400-01Size:10 mg

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CAS Number

59017-64-0

Synonyms

3- ((2-hydroxyethyl) carbamoyl) -2,4,6-triiodo-5- (2- (2,4,6-triiodo-3- (N-methylacetamido) -5- (methylcarbamoyl) benzamido) acetamido) benzoic acid

Molecular Formula

C24H21I6N5O8

Molecular Weight

1268.88

Target Alternative Name

Ioxaglic Acid

Product Name Synonym

3- ((2-hydroxyethyl) carbamoyl) -2,4,6-triiodo-5- (2- (2,4,6-triiodo-3- (N-methylacetamido) -5- (methylcarbamoyl) benzamido) acetamido) benzoic acid

Chemical Information

Ioxaglic Acid

Ioxaglic acid is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids, an organoiodine compound and a benzenedicarboxamide.

CAS Number	59017-64-0
PubChem CID	3742
IUPAC Name	3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
Molecular Formula	C24H21I6N5O8
Molecular Weight	1268.9
XLogP	2.8
Topological Polar Surface Area	194
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	43
Formal Charge	0
Complexity	1090

SMILES

CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I

InChI

InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)

InChIKey

TYYBFXNZMFNZJT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 59017-64-0

CID: 3742

Formula: C24H21I6N5O8

MW: 1268.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1268.9
XLogP3	2.8
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	1268.5658
Monoisotopic Mass	1268.5658
Topological Polar Surface Area	194 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1090
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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Alternative Products

Catalog	Name
TRC-I737400-50MG	Ioxaglic Acid
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)

Ioxaglic Acid

Chemical Information

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