2-azanyl-4-dimethylsulfonio-butanoate; nickel(2+); 2-oxidanylidenepentanedioate; dihydrate; hydrochloride

Systemtic Name: 2-azanyl-4-dimethylsulfonio-butanoate; nickel(2+); 2-oxidanylidenepentanedioate; dihydrate; hydrochloride Openeye Name: nickelous; 2-amino-4-dimethylsulfonio-butanoate; 2-oxopentanedioate; dihydrate; hydrochloride CAS Name: 2-amino-4-dimethylsulfoniobutanoate; nickel(2+); 2-oxopentanedioate; dihydrate; hydrochloride IUPAC Name: 2-amino-4-dimethylsulfoniobutanoate; nickel(2+); 2-oxopentanedioate; dihydrate; hydrochloride Traditional Name: nickelous; 2-amino-4-dimethylsulfonio-butyrate; 2-ketoglutarate; dihydrate; hydrochloride Formula: C11H22ClNNiO9S MolecularWeight: 438.50508

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Descriptors Computed from Structure

Canonical SMILES:

C[S+](C)CCC(C(=O)[O-])N.C(CC(=O)[O-])C(=O)C(=O)[O-].O.O.Cl.[Ni+2]

Isomeric SMILES

C[S+](C)CCC(C(=O)[O-])N.C(CC(=O)[O-])C(=O)C(=O)[O-].O.O.Cl.[Ni+2]

InChI

InChI=1S/C6H13NO2S.C5H6O5.ClH.Ni.2H2O/c1-10(2)4-3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8;;;;/h5H,3-4,7H2,1-2H3;1-2H2,(H,7,8)(H,9,10);1H;;2*1H2/q;;;+2;;/p-2