Basic information
- CAS
51134-98-6- Standard SMILES
CCCC(=O)NCc1c(I)c(NC(=O)CCOCCOCCOCCOCCC(=O)Nc2c(I)c(CNC(=O)CCC)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I- InChIKey
YJGUFGSANDGQNS-UHFFFAOYSA-N- Molecular formula
- C36H44I6N4O12
- Average molar mass
- 1,486.2 g/mol
- Monoisotopic mass
- 1,485.7224
Names & identifiers
- Preferred name
- Benzoic acid, 3,3'-(ethylenebis(oxyethyleneoxyethylenecarbonylimino))bis (5-(butyramidomethyl)-2,4,6-triiodo-
- IUPAC
- 3-[(butanoylamino)methyl]-5-[3-[2-[2-[2-[3-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Names & synonyms
51134-98-6Benzoic acid, 3,3'-(ethylenebis(oxyethyleneoxyethylenecarbonylimino))bis (5-(butyramidomethyl)-2,4,6-triiodo-DTXSID20199162RefChem:326949DTXCID501216533,3'-[(1,16-Dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)bis(azanediyl)]bis[5-(butanamidomethyl)-2,4,6-triiodobenzoic acid]
Database identifiers
- CAS
51134-98-6- PubChem CID
- 39909
- DTXSID
DTXSID20199162
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 228 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 27
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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