| CAS Number | 171897-73-7 |
| Catalog Number | AG01CBAV(AGN-PC-0WBNST) |
| Chemical Name | Cyclic Iodixanol (90%) |
| IUPAC Name | 2-[[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]methyl]-6-N,8-N-bis(2,3-dihydroxypropyl)-5,7-diiodo-3,4-dihydro-2H-1,4-benzoxazine-6,8-dicarboxamide |
| InChI | InChI=1S/C33H41I5N6O14/c1-12(49)44(28-25(37)19(31(55)41-3-14(51)9-46)22(34)20(26(28)38)32(56)42-4-15(52)10-47)7-17-6-39-27-24(36)18(30(54)40-2-13(50)8-45)23(35)21(29(27)58-17)33(57)43-5-16(53)11-48/h13-17,39,45-48,50-53H,2-11H2,1H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57) |
| InChI Key | LYIJUUXTEQUZFV-UHFFFAOYSA-N |
| Molecular Formula | C33H41I5N6O14 |
| Molecular Weight | 1380.2328 |
| SMILES | CC(=O)N(CC1CNc2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2O1)c3c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c3I |
| Synonyms | 171897-73-7,
Cyclic Iodixanol (90%),
UNII-UQ2PLG139P,
Iodixanol impurity F [EP],
Iodixanol related compound F,
UQ2PLG139P,
SCHEMBL12946578,
Iodixanol related compound F [USP],
2-((Acetyl(3,5-bis(((2,3-dihydroxypropyl)amino)carbonyl)-2,4,6-triiodophenyl)amino)methyl)-N,N'-bis(2,3-dihydroxypropyl)-2,3-dihydro-5,7-diiodo-4H-1,4-benzoxazine-6,8-dicarboxamide,
|
| Complexity | 1360 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1379.79g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 13 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1380.241g/mol |
| Monoisotopic Mass | 1379.79g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 320A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number