3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-2,4,6-triiodoisophthalic Acid - CAS 1796931-77-5
Catalog: |
BB055077 |
Product Name: |
3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-2,4,6-triiodoisophthalic Acid |
CAS: |
1796931-77-5 |
Synonyms: |
3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxylic Acid |
IUPAC Name: | 2,4,6-triiodo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzene-1,3-dicarboxylic acid |
Description: | Intermediate in the preparation of radiocontrast agents. |
Molecular Weight: | 750.02 |
Molecular Formula: | C18H13I3N2O7 |
Canonical SMILES: | C1=CC=C(C=C1)COC(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)O)I |
InChI: | InChI=1S/C18H13I3N2O7/c19-12-10(16(25)26)13(20)15(14(21)11(12)17(27)28)23-9(24)6-22-18(29)30-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28) |
InChI Key: | RESMYSOGZLBACM-UHFFFAOYSA-N |
Storage: | Refrigerator |
Complexity: | 632 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 749.7857 |
Formal Charge: | 0 |
Heavy Atom Count: | 30 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 749.7857 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 142Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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