calcium; [(2R)-2,4-bis(oxidanyl)-4-oxidanylidene-butyl]-trimethyl-azanium; (E)-but-2-enedioate

Systemtic Name: calcium; [(2R)-2,4-bis(oxidanyl)-4-oxidanylidene-butyl]-trimethyl-azanium; (E)-but-2-enedioate Openeye Name: calcium; (E)-but-2-enedioate; [(2R)-2,4-dihydroxy-4-oxo-butyl]-trimethyl-ammonium CAS Name: calcium; (E)-2-butenedioate; [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylammonium IUPAC Name: calcium; (E)-but-2-enedioate; [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium Traditional Name: calcium [(2R)-2,4-dihydroxy-4-keto-butyl]-trimethyl-ammonium difumarate Formula: C22H36CaN2O14 MolecularWeight: 592.60424

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC(CC(=O)O)O.C[N+](C)(C)CC(CC(=O)O)O.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].[Ca+2]

Isomeric SMILES

C[N+](C[C@H](O)CC(=O)O)(C)C.C[N+](C[C@H](O)CC(=O)O)(C)C.C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C7H15NO3.2C4H4O4.Ca/c2*1-8(2,3)5-6(9)4-7(10)11;2*5-3(6)1-2-4(7)8;/h2*6,9H,4-5H2,1-3H3;2*1-2H,(H,5,6)(H,7,8);/q;;;;+2/p-2/b;;2*2-1+;/t2*6-;;;/m11.../s1