IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
SMILES
O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O
Compound class
Contrast Media; Paramagnetic Contrast Media; Magnetic Resonance Imaging Contrast Media;
Therapeutic area
For intravenous use in MRI to visualize lesions with abnormal vascularity (or those thought to cause abnormalities in the blood-brain barrier) in the brain (intracranial lesions), spine, and associated tissues.
Common name
Gadodiamide
IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
SMILES
O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O
INCHI
InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3
FORMULA
C16H28GdN5O9
Common name
Gadodiamide
IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
Molecular weight
416.406
clogP
-1.834
clogS
-2.217
HBond Acceptor
11
HBond Donor
2
Total Polar Surface Area
188.31
Number of Rings
0
Rotatable Bond
16
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00448 | 2-(ethylamino)acetic acid |
|
CCNCC(=O)O | 0.0024 |
| FDBF00450 | 2-[ethyl(methyl)amino]acetic acid |
|
C(C(=O)O)N(C)CC | 0.0014 |
| FDBF00451 | 2-(ethylamino)-N-methyl-acetamide |
|
O=C(NC)CNCC | 0.0010 |
