gadolinium 1,5,9-triazacyclododecane-N,N',N''-tris(methylenephosphonic acid)
Basic information
- CAS
120691-20-5- Standard SMILES
O=P([O-])([O-])CN1CCCN(CP(=O)([O-])[O-])CCCN(CP(=O)([O-])[O-])CCC1.[Gd+3]- InChIKey
OVDYASUCQCSQGE-UHFFFAOYSA-H- Molecular formula
- C12H24GdN3O9P3-3
- Average molar mass
- 604.5 g/mol
- Monoisotopic mass
- 604.99665
Overview
used as MRI contrast agent
Names & identifiers
- Preferred name
- gadolinium 1,5,9-triazacyclododecane-N,N',N''-tris(methylenephosphonic acid)
- IUPAC
- [5,9-bis(phosphonatomethyl)-1,5,9-triazacyclododec-1-yl]methyl-dioxido-oxo-λ5-phosphane;gadolinium(3+)
- English name
- gadolinium 1,5,9-triazacyclododecane-N,N',N''-tris(methylenephosphonic acid)
- Molecular weight
- 0
Names & synonyms
Gd-Dotrp120691-20-5Gadolinium 1,5,9-triazacyclododecane-N,N',N''-tris(methylenephosphonic acid)DTXSID50152967RefChem:142060DTXCID9075458Gadolinate(3-), (((1,5,9-triazacyclododecane-1,5,9-triyltris(methylene))tris(phosphonato))(6-))-, (OC-6-22)-
Database identifiers
- CAS
120691-20-5- PubChem CID
- 3035907
- DTXSID
DTXSID50152967
Properties
Computed structural properties
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- -3
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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