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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

CAS 217973-03-0
1 2D Structure

CAS 217973-03-0

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

BUILDING BLOCK

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