Basic information
- CAS
26090-57-3- Standard SMILES
O=C(CCOCCCOCCC(=O)Nc1c(I)c(CN2CCCC2=O)c(I)c(C(=O)O)c1I)Nc1c(I)c(CN2CCCC2=O)c(I)c(C(=O)O)c1I- InChIKey
ASSQNOFYUUPIGF-UHFFFAOYSA-N- Molecular formula
- C33H34I6N4O10
- Average molar mass
- 1,408.1 g/mol
- Monoisotopic mass
- 1,407.6543
Names & identifiers
- Preferred name
- Benzoic acid, 3,3'-(trimethylenebis(oxyethylenecarbonylimino))bis(5-((2-oxo-1-pyrrolidinyl)methyl)-2,4,6-triiodo-
- IUPAC
- 3-[3-[3-[3-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-3-oxopropoxy]propoxy]propanoylamino]-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
Names & synonyms
26090-57-3Benzoic acid, 3,3'-(trimethylenebis(oxyethylenecarbonylimino))bis(5-((2-oxo-1-pyrrolidinyl)methyl)-2,4,6-triiodo-DTXSID10180726RefChem:326969DTXCID501032173,3'-{Propane-1,3-diylbis[oxy(1-oxopropane-3,1-diyl)azanediyl]}bis{2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid}
Database identifiers
- CAS
26090-57-3- PubChem CID
- 33305
- DTXSID
DTXSID10180726
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 18
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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