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2D Structure
Also known as: 217973-03-0, Trisodium;2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate, Amy5915, 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid sodium salt, Sodium2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
Molecular Formula
C14H23N4Na3O6
Molecular Weight
412.32  g/mol
InChI Key
OKHVSTSMWHWVMK-UHFFFAOYSA-K

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
trisodium;2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
2.1.2 InChI
InChI=1S/C14H26N4O6.3Na/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24;;;/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24);;;/q;3*+1/p-3
2.1.3 InChI Key
OKHVSTSMWHWVMK-UHFFFAOYSA-K
2.1.4 Canonical SMILES
C1CN(CCN(CCN(CCN1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 217973-03-0

2. Trisodium;2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

3. Amy5915

4. 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid Sodium Salt

5. Sodium2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 412.32 g/mol
Molecular Formula C14H23N4Na3O6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass412.13106731 g/mol
Monoisotopic Mass412.13106731 g/mol
Topological Polar Surface Area142 Ų
Heavy Atom Count27
Formal Charge0
Complexity387
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4