Molecular Identity
Ioxaglic Acid
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
PubChem CID: 3742
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.
2D Structure
Properties
C24H21I6N5O8
Molecular Formula
1268.90
Molecular Weight
g/mol
1268.5658
Exact Mass
Da
2.8
XLogP
Drug-like (Lipinski: < 5)
194
TPSA
May have limited oral absorption
6
H-Bond Donors
8
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
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)IIsomeric SMILES
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)ISynonyms(20)
ioxaglic acid59017-64-0IoxaglateAcido ioxaglicoAcide ioxagliqueAcidum ioxaglicumDTXSID5023166Z40X7EI2AFN-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acidDTXCID703166CHEBI:317183-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid3-((N-(3-(acetyl(methyl)amino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl)glycyl)amino)-5-((2-hydroxyethyl)carbamoyl)-2,4,6-triiodobenzoic acidN-(2-Hydroxyethyl)-2,4,6-triiodo-5-[2-[2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido]acetamido]isophthalamic acidRefChem:791207
Data from PubChem (NCBI)
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Trials and conditions connected to Ioxaglic Acid
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