Gadolinium 1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid

HCID 450232

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Basic information

CAS: 117652-04-7
Standard SMILES: O=C([O-])CN1CCCN(CC(=O)[O-])CCN(CC(=O)[O-])CCCN(CC(=O)[O-])CC1.[Gd+3]
InChIKey: CMKXNCQTSFYBFZ-UHFFFAOYSA-J
Molecular formula: C18H28GdN4O8-
Average molar mass: 585.7 g/mol
Monoisotopic mass: 586.11483

Overview

structure of TETA given in first source

Names & identifiers

Preferred name: Gadolinium 1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid
IUPAC: gadolinium(3+);2-[4,8,11-tris(carboxylatomethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
English name: gadolinium 1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid
Molecular weight: 0

Names & synonyms

Gd-Teta117652-04-7Gadolinium 1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acidDTXSID70151856RefChem:921980DTXCID5074347Aqua(1,4,8,11-tetraazacyclotetradecane-N,N',N',N''',N''''-tetraacetato)gadolinate(1-)Gadolinate(1-), (1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetraacetato(4-)-N1,N4,N8,N11,O1,O4,O8,O11)-MOLI000605

Database identifiers

CAS: 117652-04-7
PubChem CID: 450232
DTXSID: DTXSID70151856

Properties

Computed structural properties

Topological polar surface area: 173 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 12
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: -1
Complexity: 468

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