IUPAC name
N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I
Compound class
Contrast Media; X-Ray Contrast Media, Iodinated; Watersoluble, Nephrotropic, Low Osmolar X-Ray Contrast Media;
Therapeutic area
Common name
Ioxilan
IUPAC name
N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I
INCHI
InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
FORMULA
C18H24I3N3O8
Common name
Ioxilan
IUPAC name
N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular weight
791.112
clogP
2.450
clogS
-3.987
HBond Acceptor
8
HBond Donor
7
Total Polar Surface Area
179.66
Number of Rings
1
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00043 | N-(2-hydroxyethyl)formamide |
|
C(CO)NC=O | 0.0065 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00214 | (2R)-propane-1,2-diol |
|
CC(CO)O | 0.0100 |
| FDBF00330 | N-(2-hydroxyethyl)acetamide |
|
O=C(NCCO)C | 0.0024 |
