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 Formula	C₁₄H₂₃N₄Na₃O₆
Molecular Weight	412.32 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	412.13106731 g/mol
Monoisotopic Mass	412.13106731 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	387
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

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