Basic information
- CAS
25901-39-7- Standard SMILES
CC(=O)NCc1c(I)c(NC(=O)CCOCCOCCC(=O)Nc2c(I)c(CNC(C)=O)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I- InChIKey
VAUQOMROEVVLQH-UHFFFAOYSA-N- Molecular formula
- C28H28I6N4O10
- Average molar mass
- 1,342 g/mol
- Monoisotopic mass
- 1,341.6074
Names & identifiers
- Preferred name
- Benzoic acid, 3,3'-(ethylenebis(oxyethylenecarbonylimino))bis(5-(acetamidomethyl)-2,4,6-triiodo-
- IUPAC
- 3-(acetamidomethyl)-5-[3-[2-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Names & synonyms
BRN 2800768Benzoic acid, 3,3'-(ethylenebis(oxyethylenecarbonylimino))bis(5-(acetamidomethyl)-2,4,6-triiodo-25901-39-7DTXSID00180558RefChem:326947DTXCID401030493,3'-{Ethane-1,2-diylbis[oxy(1-oxopropane-3,1-diyl)azanediyl]}bis[5-(acetamidomethyl)-2,4,6-triiodobenzoic acid]
Database identifiers
- CAS
25901-39-7- PubChem CID
- 33211
- DTXSID
DTXSID00180558
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 17
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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