Home > Compound List > Compound details
122795-43-1 molecular structure
click picture or here to close

gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate

ChemBase ID: 110
Molecular Formular: C16H28GdN5O9
Molecular Mass: 591.67162
Monoisotopic Mass: 592.1128055
SMILES and InChIs

SMILES:
[Gd+3].[O-]C(=O)CN(CCN(CC(=O)NC)CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O
Canonical SMILES:
CNC(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O.[Gd+3]
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
InChIKey:
XPCLDSMKWNNKOM-UHFFFAOYSA-K

Cite this record

CBID:110 http://www.chembase.cn/molecule-110.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
IUPAC Traditional name
gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate
Brand Name
Omniscan
Synonyms
Gadodiamide hydrate
Gadodiamide
Omniscan
CAS Number
122795-43-1
PubChem SID
46504789
160963573
PubChem CID
60754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1751 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3585072  H Acceptors 11 
H Donor LogD (pH = 5.5) -9.196694 
LogD (pH = 7.4) -12.521592  Log P -6.899185 
Molar Refractivity 132.3984 cm3 Polarizability 38.687607 Å3
Polar Surface Area 188.31 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Selleck Chemicals Selleck Chemicals
DrugBank - DB00225 external link
Item Information
Drug Groups approved
Description Gadodiamide is a gadolinium based contrast agent used in MR imaging procedures to assist in the visualization of blood vessels. It is commonly marketed under the trade name Omniscan. [Wikipedia]
Indication 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.
Affected Organisms
Humans and other mammals
Biotransformation There is no detectable biotransformation or decomposition of gadodiamide.
Half Life Two-compartment model with mean distribution and elimination half-lives (reported as mean ± SD) of 3.7 ± 2.7 minutes and 77.8 ± 16 minutes, respectively.
Elimination Gadodiamide is eliminated primarily in the urine.
Distribution * 200 ± 61 mL/kg
Clearance * Renal cl=1.7 mL/min/kg
* Plasma cl=1.8 mL/min/kg
External Links
Wikipedia
RxList
Selleck Chemicals - S1751 external link
Research Area: Cancer
Biological Activity:
Gadodiamide(Omniscan) is a gadolinium-based contrast agent used in MR imaging procedures to assist in the visualization of blood vessels. Gadodiamide is a contrast medium for cranial and spinal magnetic resonance imaging (MRI) and for general MRI of the body after intravenous administration. The product provides contrast enhancement and facilitates visualisation of abnormal structures or lesions in various parts of the body including the central nervous system (CNS). [1]

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Gadodiamide
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle