4-Acetyl-2-((acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N,N'-bis(2,3-dihydroxypropyl)-2,3-dihydro-5,7-diiodo-4H-1,4-benzoxazine-6,8-dicarboxamide
Basic information
- CAS
171897-72-6- Standard SMILES
CC(=O)N(CC1CN(C(C)=O)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2O1)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I- InChIKey
IOCIQOIPCBOEJB-UHFFFAOYSA-N- Molecular formula
- C35H43I5N6O15
- Average molar mass
- 1,422.3 g/mol
- Monoisotopic mass
- 1,421.801
Names & identifiers
- Preferred name
- 4-Acetyl-2-((acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N,N'-bis(2,3-dihydroxypropyl)-2,3-dihydro-5,7-diiodo-4H-1,4-benzoxazine-6,8-dicarboxamide
- IUPAC
- 4-acetyl-2-[[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]methyl]-6-N,8-N-bis(2,3-dihydroxypropyl)-5,7-diiodo-2,3-dihydro-1,4-benzoxazine-6,8-dicarboxamide
- English name
- N-Acetyl Cyclized Iodixanol
- Molecular formula
- C35H43I5N6O15
- Molecular weight
- 1422.27
Names & synonyms
171897-72-6Iodixanol Impurity GN-Acetyl Cyclized IodixanolTVN2A2DN5U4-Acetyl-2-((acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N,N'-bis(2,3-dihydroxypropyl)-2,3-dihydro-5,7-diiodo-4H-1,4-benzoxazine-6,8-dicarboxamide4-acetyl-2-[[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]methyl]-6-N,8-N-bis(2,3-dihydroxypropyl)-5,7-diiodo-2,3-dihydro-1,4-benzoxazine-6,8-dicarboxamideIodixanol EP Impurity G2H-1,4-Benzoxazine-6,8-dicarboxamide, 4-acetyl-2-((acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N6,N8-bis(2,3-dihydroxypropyl)-3,4-dihydro-5,7-diiodo-UNII-TVN2A2DN5UIodixanol impurity G [EP]SCHEMBL10329894SCHEMBL29355706
Show more names
Iodixanol BP Impurity GIodixanol Impurity 6(Iodixanol EP Impurity G)Iodixanol EP Impurity G (Mixture of Diastereomers)
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 328 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 19
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,490
Physicochemical properties
- Melting point
- 233 °C · >233°C (dec.)
- Boiling point
- 1208.3 · 1208.3±65.0 °C(Predicted)
- Density
- 2.181 · 2.181±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Methanol (Slightly, Heated), Water (Slightly, Sonicated)
- pka
- 11.33 · 11.33±0.46(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 2 A2DN5U · TVN2A2DN5U
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesN-Acetyl Cyclized Iodixanol is an impurity of Iodixanol (I667200) which is a nonionic, dimeric x-ray contrast medium.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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