5-Amino-N'-[2,3-bis(acetyloxy)propyl]-N-(2,3-dihydroxypropy)-2,4,6-triiodo-N-methyl-1,3-benzenedicarboxamide - CAS 1391051-75-4
Catalog: |
BB074973 |
Product Name: |
5-Amino-N'-[2,3-bis(acetyloxy)propyl]-N-(2,3-dihydroxypropy)-2,4,6-triiodo-N-methyl-1,3-benzenedicarboxamide |
CAS: |
1391051-75-4 |
Synonyms: |
[2-Acetyloxy-3-[[3-amino-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]propyl] acetate; 5-Amino-N'-[2,3-bis(acetyloxy)propyl]-N-(2,3-dihydroxypropy)-2,4,6-triiodo-N-methyl-1,3-benzenedicar; 5-Amino-N inverted exclamation mark -[2,3-bis(acetyloxy)propyl]-N-(2,3-dihydroxypropy)-2,4,6-triiodo-N-methyl-1,3-benzenedicarboxamide |
IUPAC Name: | [2-acetyloxy-3-[[3-amino-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]propyl] acetate |
Description: | Intermediate in the preparation of Iopromide. |
Molecular Weight: | 803.12 |
Molecular Formula: | C19H24I3N3O8 |
Canonical SMILES: | CC(=O)OCC(CNC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)N(C)CC(CO)O)I)OC(=O)C |
InChI: | InChI=1S/C19H24I3N3O8/c1-8(27)32-7-11(33-9(2)28)4-24-18(30)12-14(20)13(16(22)17(23)15(12)21)19(31)25(3)5-10(29)6-26/h10-11,26,29H,4-7,23H2,1-3H3,(H,24,30) |
InChI Key: | RPSHKHQRNNUWBJ-UHFFFAOYSA-N |
Solubility: | Methanol |
Appearance: | Off-White Solid |
Storage: | 4°C |
Complexity: | 716 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 802.8698 |
Formal Charge: | 0 |
Heavy Atom Count: | 33 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 802.8698 |
Rotatable Bond Count: | 12 |
Topological Polar Surface Area: | 169Ų |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.8 |
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