IUPAC name
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid
SMILES
COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I
Compound class
Contrast Media; X-Ray Contrast Media, Iodinated; Watersoluble, Nephrotropic, Low Osmolar X-Ray Contrast Media;
Therapeutic area
Common name
Iopromide
IUPAC name
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid
SMILES
COCC(O)=NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I
INCHI
InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
FORMULA
C18H24I3N3O8
Common name
Iopromide
IUPAC name
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid
Molecular weight
791.112
clogP
3.555
clogS
-3.321
HBond Acceptor
10
HBond Donor
6
Total Polar Surface Area
175.64
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 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00043 | N-(2-hydroxyethyl)formamide |
|
C(CO)NC=O | 0.0065 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00158 | methoxymethane |
|
COC | 0.0374 |
| FDBF00214 | (2R)-propane-1,2-diol |
|
CC(CO)O | 0.0100 |
| FDBF00925 | N,N-dimethylformamide |
|
O=CN(C)C | 0.0041 |
| FDBF04233 | N-(2-hydroxyethyl)-N-methyl-formamide |
|
C(O)CN(C)C=O | 0.0003 |
| FDBF04234 | 2-methoxyacetamide |
|
C(C(=O)N)OC | 0.0017 |
