Molecular Identity
Iohexol
5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID: 3730
Iohexol is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a xenobiotic, a radioopaque medium and an environmental contaminant. It is an organoiodine compound and a benzenedicarboxamide.
2D Structure
Properties
C19H26I3N3O9
Molecular Formula
821.10
Molecular Weight
g/mol
820.8803
Exact Mass
Da
-3
XLogP
Drug-like (Lipinski: < 5)
200
TPSA
May have limited oral absorption
8
H-Bond Donors
9
H-Bond Acceptors
653
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)IIsomeric SMILES
SMILES: CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)ISynonyms(20)
iohexol66108-95-0OmnipaqueIohexolumOmnipaque 240Omnipaque 140Omnipaque 180Omnipaque 300Omnipaque 350Omnipaque 70Omnipaque 210OraltagWIN 39424WIN-39424DTXSID6023157
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Iohexol
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