Heptanoic acid, 2-(3,5-bis(methylcarbamoyl)-2,4,6-triiodophenoxy)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
Basic information
- CAS
19080-50-3- Standard SMILES
CCCCCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO- InChIKey
GWLGGPGKQNVHJL-WZTVWXICSA-N- Molecular formula
- C24H38I3N3O10
- Average molar mass
- 909.3 g/mol
- Monoisotopic mass
- 908.9691
Names & identifiers
- Preferred name
- Heptanoic acid, 2-(3,5-bis(methylcarbamoyl)-2,4,6-triiodophenoxy)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
- IUPAC
- (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]heptanoic acid
Names & synonyms
19080-50-3RefChem:347251DTXSID709406662-{3,5-Bis[hydroxy(methylimino)methyl]-2,4,6-triiodophenoxy}heptanoic acid--1-deoxy-1-(methylamino)hexitol (1/1)2-{3,5-Bis[hydroxy(methylimino)methyl]-2,4,6-triiodophenoxy}heptanoic acid--1-deoxy-1-(methylamino)-D-glucitol (1/1)
Database identifiers
- CAS
19080-50-3- PubChem CID
- 209017
- DTXSID
DTXSID70940666
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 15
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 641
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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