2-[(2,5-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol; iron(2+); hexaisothiocyanate

Systemtic Name: 2-[(2,5-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol; iron(2+); hexaisothiocyanate Openeye Name: hexaferrous 2-[(2,5-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol hexaisothiocyanate CAS Name: 2-[(2,5-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol; iron(2+); hexaisothiocyanate IUPAC Name: 2-[(2,5-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol; iron(2+); hexaisothiocyanate Traditional Name: hexaferrous 2-[(2,5-dimethylbenzyl)-(2-hydroxyethyl)amino]ethanol hexaisothiocyanate Formula: C84H126Fe6N12O12S6+6 MolecularWeight: 2023.43244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.CC1=CC(=C(C=C1)C)CN(CCO)CCO.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.C(=[N-])=S.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]

InChI

InChI=1S/6C13H21NO2.6CNS.6Fe/c6*1-11-3-4-12(2)13(9-11)10-14(5-7-15)6-8-16;6*2-1-3;;;;;;/h6*3-4,9,15-16H,5-8,10H2,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*+2