Basic information
- CAS
19080-49-0- Standard SMILES
CCCCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)O.CNCC(O)C(O)C(O)C(O)CO- InChIKey
FBJUBOVRFALCHR-UHFFFAOYSA-N- Molecular formula
- C23H36I3N3O10
- Average molar mass
- 895.3 g/mol
- Monoisotopic mass
- 894.9535
Names & identifiers
- Preferred name
- Hexanoic acid, 2-(3,5-bis(methylcarbamoyl)-2,4,6-triiodophenoxy)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
- IUPAC
- 6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]hexanoic acid
Names & synonyms
19080-49-0RefChem:3476576-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]hexanoic acidDTXSID109406652-{3,5-Bis[hydroxy(methylimino)methyl]-2,4,6-triiodophenoxy}hexanoic acid--1-deoxy-1-(methylamino)hexitol (1/1)
Database identifiers
- CAS
19080-49-0- PubChem CID
- 29416
- DTXSID
DTXSID10940665
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 626
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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