3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid - CAS 1798042-66-6
Catalog: |
BB073794 |
Product Name: |
3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid |
CAS: |
1798042-66-6 |
Synonyms: |
3-(2-Hydroxyethylcarbamoyl)-2,4,6-triiodo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoic acid; 3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoi; 3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid |
IUPAC Name: | 3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoic acid |
Description: | Intermediate in the preparation of radiocontrast agents. |
Molecular Weight: | 793.09 |
Molecular Formula: | C20H18I3N3O7 |
Canonical SMILES: | C1=CC=C(C=C1)COC(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I |
InChI: | InChI=1S/C20H18I3N3O7/c21-14-12(18(29)24-6-7-27)15(22)17(16(23)13(14)19(30)31)26-11(28)8-25-20(32)33-9-10-4-2-1-3-5-10/h1-5,27H,6-9H2,(H,24,29)(H,25,32)(H,26,28)(H,30,31) |
InChI Key: | RSNIUQKHLNRIQE-UHFFFAOYSA-N |
Appearance: | White Solid |
Complexity: | 708 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 792.8279 |
Formal Charge: | 0 |
Heavy Atom Count: | 33 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 5 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 792.8279 |
Rotatable Bond Count: | 10 |
Topological Polar Surface Area: | 154Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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