Basic information
- CAS
59018-13-2- Standard SMILES
CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNCC(O)C(O)C(O)C(O)CO- InChIKey
HUHDYASLFWQVOL-UHFFFAOYSA-N- Molecular formula
- C31H38I6N6O13
- Average molar mass
- 1,464.1 g/mol
- Monoisotopic mass
- 1,463.6765
Overview
See also: Meglumine ioxaglate (annotation moved to).
Names & identifiers
- Preferred name
- 3-[(2-{[{3-[Acetyl(methyl)amino]-5-[hydroxy(methylimino)methyl]-2,4,6-triiodophenyl}(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-5-{hydroxy[(2-hydroxyethyl)imino]methyl}-2,4,6-triiodobenzoic acid--1-deoxy-1-(methylamino)hexitol (1/1)
- IUPAC
- 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol
Names & synonyms
3-[(2-{[{3-[Acetyl(methyl)amino]-5-[hydroxy(methylimino)methyl]-2,4,6-triiodophenyl}(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-5-{hydroxy[(2-hydroxyethyl)imino]methyl}-2,4,6-triiodobenzoic acid--1-deoxy-1-(methylamino)hexitol (1/1)DTXSID209744913-{Hydroxy[(2-hydroxyethyl)imino]methyl}-5-({1-hydroxy-2-[(hydroxy{3-[hydroxy(methylimino)methyl]-2,4,6-triiodo-5-(N-methylacetamido)phenyl}methylidene)amino]ethylidene}amino)-2,4,6-triiodobenzoic acid--1-deoxy-1-(methylamino)hexitol (1/1)
Database identifiers
- CAS
59018-13-2- PubChem CID
- 42922
- DTXSID
DTXSID20974491
Properties
Computed structural properties
- Topological polar surface area
- 307 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 16
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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