calcium 1-azanyl-5,5-dimethyl-4,6-bis(oxidanyl)-3-oxidanylidene-hexane-2-sulfonate

Systemtic Name: calcium 1-azanyl-5,5-dimethyl-4,6-bis(oxidanyl)-3-oxidanylidene-hexane-2-sulfonate Openeye Name: calcium 1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxo-hexane-2-sulfonate CAS Name: calcium 1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxo-2-hexanesulfonate IUPAC Name: calcium 1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonate Traditional Name: calcium 1-amino-4,6-dihydroxy-3-keto-5,5-dimethyl-hexane-2-sulfonate Formula: C16H32CaN2O12S2 MolecularWeight: 548.63948

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)C(C(=O)C(CN)S(=O)(=O)[O-])O.CC(C)(CO)C(C(=O)C(CN)S(=O)(=O)[O-])O.[Ca+2]

Isomeric SMILES

CC(C)(CO)C(C(=O)C(CN)S(=O)(=O)[O-])O.CC(C)(CO)C(C(=O)C(CN)S(=O)(=O)[O-])O.[Ca+2]

InChI

InChI=1S/2C8H17NO6S.Ca/c2*1-8(2,4-10)7(12)6(11)5(3-9)16(13,14)15;/h2*5,7,10,12H,3-4,9H2,1-2H3,(H,13,14,15);/q;;+2/p-2