2,3-bis(oxidanyl)butanedioate; iron(3+); 4-(4-oxidanylbutylamino)butan-1-ol

Systemtic Name: 2,3-bis(oxidanyl)butanedioate; iron(3+); 4-(4-oxidanylbutylamino)butan-1-ol Openeye Name: diferric; 2,3-dihydroxybutanedioate; 4-(4-hydroxybutylamino)butan-1-ol CAS Name: 2,3-dihydroxybutanedioate; 4-(4-hydroxybutylamino)-1-butanol; iron(3+) IUPAC Name: 2,3-dihydroxybutanedioate; 4-(4-hydroxybutylamino)butan-1-ol; iron(3+) Traditional Name: diferric 4-(4-hydroxybutylamino)butan-1-ol tritartrate Formula: C20H31Fe2NO20 MolecularWeight: 717.14484

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Descriptors Computed from Structure

Canonical SMILES:

C(CCO)CNCCCCO.C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.[Fe+3].[Fe+3]

Isomeric SMILES

C(CCO)CNCCCCO.C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.[Fe+3].[Fe+3]

InChI

InChI=1S/C8H19NO2.3C4H6O6.2Fe/c10-7-3-1-5-9-6-2-4-8-11;3*5-1(3(7)8)2(6)4(9)10;;/h9-11H,1-8H2;3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;;2*+3/p-6