Basic information
- CAS
79770-24-4- Standard SMILES
CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I- InChIKey
XUHXFSYUBXNTHU-UHFFFAOYSA-N- Molecular formula
- C37H48I6N6O18
- Average molar mass
- 1,626.2 g/mol
- Monoisotopic mass
- 1,625.7293
Overview
Iotrolan is an organic molecular entity.
Names & identifiers
- Preferred name
- Iotrolan
- IUPAC
- 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide
- English name
- Iotrolan
- Molecular formula
- C37H48I6N6O18
- Molecular weight
- 1626.23
Names & synonyms
iotrolanIotrol79770-24-4OsmovistOsmovist 190Osmovist 240IotrolanumIsovist 300ZK 39 4821,3-Benzenedicarboxamide, 5,5'-((1,3-dioxo-1,3-propanediyl)bis(methylimino))bis(N,N'-bis(2,3-dihydroxy-1-(hydroxymethyl)propyl)-2,4,6-triiodo-16FL47B687ZK-39482
Show more names
IsovistZK 39482SHL 437AAIotrovistIsovist 240Isovist 280Iotrolan CRS
ZK-39-482DTXSID00231652,4,6-triiodo-5-{N-methyl-2-[methyl({2,4,6-triiodo-3,5-bis[(1,3,4-trihydroxybutan-2-yl)carbamoyl]phenyl})carbamoyl]acetamido}-N1,N3-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide2,4,6-triiodo-5-(N-methyl-2-(methyl((2,4,6-triiodo-3,5-bis((1,3,4-trihydroxybutan-2-yl)carbamoyl)phenyl))carbamoyl)acetamido)-N1,N3-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamideDL 3117DL-3-117RefChem:57665DTXCID303165
Database identifiers
- CAS
79770-24-4
Properties
Computed structural properties
- XLogP
- -4.2
- Topological polar surface area
- 400 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 24
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,450
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- Boiling point
- 1390.4 · 1390.4±65.0 °C(Predicted)
- Density
- 2.316 · 2.316±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Very soluble in water, freely soluble in dimethyl sulfoxide, practically insoluble in ethanol (96 per cent).
- pka
- 5.51 · 5.51±0.70(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChIKey
- XUHXFSYUBXNTHU-UHFFFAOYSA-N
- SMILES
- Ic1c(c(c(c(c1C(=O)NC(C(O)CO)CO)I)C(=O)NC(C(O)CO)CO)I)N(C)C(=O)CC(=O)N(C)c2c(c(c(c(c2I)C(=O)NC(C(O)CO)CO)I)C(=O)NC(C(O)CO)CO)I
- FDA UNII
- 16 FL47B687 · 16FL47B687
- ATC code
- 8 AB06 · V08AB06
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice, rats (gI/kg): >26, 12.7 i.v. (Sovak, 1982)
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Applications
UsesDiagnostic aid (radiopaque medium).
Suppliers6 total
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
珠海安哲生物科技有限公司13169972583 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
Additional notes
DefinitionChEBI: Iotrolan is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…