calcium hexadecasodium N,N,N',N'-tetrakis(diphosphonatomethyl)ethane-1,2-diamine

Systemtic Name: calcium hexadecasodium N,N,N',N'-tetrakis(diphosphonatomethyl)ethane-1,2-diamine Openeye Name: calcium hexadecasodium N,N,N',N'-tetrakis(diphosphonatomethyl)ethane-1,2-diamine CAS Name: calcium hexadecasodium N,N,N',N'-tetrakis(diphosphonatomethyl)ethane-1,2-diamine IUPAC Name: calcium hexadecasodium N,N,N',N'-tetrakis(diphosphonatomethyl)ethane-1,2-diamine Traditional Name: calcium hexadecasodium 2-[bis(diphosphonatomethyl)amino]ethyl-bis(diphosphonatomethyl)amine Formula: C6H8CaN2Na16O24P8+2 MolecularWeight: 1147.831128

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Descriptors Computed from Structure

Canonical SMILES:

C(CN(C(P(=O)([O-])[O-])P(=O)([O-])[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-])N(C(P(=O)([O-])[O-])P(=O)([O-])[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ca+2]

Isomeric SMILES

C(CN(C(P(=O)([O-])[O-])P(=O)([O-])[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-])N(C(P(=O)([O-])[O-])P(=O)([O-])[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ca+2]

InChI

InChI=1S/C6H24N2O24P8.Ca.16Na/c9-33(10,11)3(34(12,13)14)7(4(35(15,16)17)36(18,19)20)1-2-8(5(37(21,22)23)38(24,25)26)6(39(27,28)29)40(30,31)32;;;;;;;;;;;;;;;;;/h3-6H,1-2H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32);;;;;;;;;;;;;;;;;/q;+2;16*+1/p-16