2-[(2S,3S,4R)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]ethylazanium; 4-methylbenzenesulfonate

Systemtic Name: 2-[(2S,3S,4R)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]ethylazanium; 4-methylbenzenesulfonate Openeye Name: 2-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]ethylammonium; 4-methylbenzenesulfonate CAS Name: 2-[(2S,3S,4R)-3,4-dihydroxy-2-pyrrolidin-1-iumyl]ethylammonium; 4-methylbenzenesulfonate IUPAC Name: 2-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]ethylazanium; 4-methylbenzenesulfonate Traditional Name: 2-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]ethylammonium ditosylate Formula: C20H30N2O8S2 MolecularWeight: 490.5908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C(C(C([NH2+]1)CC[NH3+])O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1[C@H]([C@H]([C@@H]([NH2+]1)CC[NH3+])O)O

InChI

InChI=1S/2C7H8O3S.C6H14N2O2/c2*1-6-2-4-7(5-3-6)11(8,9)10;7-2-1-4-6(10)5(9)3-8-4/h2*2-5H,1H3,(H,8,9,10);4-6,8-10H,1-3,7H2/t;;4-,5+,6-/m..0/s1