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Reference substances

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IUPAC name:
pentacalcium hexasodium di( {ethane-1,2-diylbis[nitrilobis(methylene)]}tetrakis(phosphonate))

Inventory

CAS number:
138314-12-2

Synonyms

Molecular and structural information

Molecular formula:
C6H12N2O12P4.5/2Ca. 3Na
Molecular weight:
597.33
SMILES notation:
C(N(CCN(C[P]([O-])(=O)[O-])C[P]([O-])(=O)[O-])C[P](=O)([O-])[O-])[P](=O)([O-])[O-].N(CCN(C[P](=O)([O-])[O-])C[P](=O)([O-])[O-])(C[P](=O)([O-])[O-])C[P](=O)([O-])[O-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChl:
InChI=1S/2C6H20N2O12P4.5Ca.6Na/c2*9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;;;;;;/h2*1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;;;;;;/q;;5*+2;6*+1/p-16
Structural formula:
Chemical structure

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