[(3S,4S)-4-methoxypyrrolidin-1-ium-3-yl]-methyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: [(3S,4S)-4-methoxypyrrolidin-1-ium-3-yl]-methyl-azanium; 4-methylbenzenesulfonate Openeye Name: [(3S,4S)-4-methoxypyrrolidin-1-ium-3-yl]-methyl-ammonium; 4-methylbenzenesulfonate CAS Name: [(3S,4S)-4-methoxy-3-pyrrolidin-1-iumyl]-methylammonium; 4-methylbenzenesulfonate IUPAC Name: [(3S,4S)-4-methoxypyrrolidin-1-ium-3-yl]-methylazanium; 4-methylbenzenesulfonate Traditional Name: [(3S,4S)-4-methoxypyrrolidin-1-ium-3-yl]-methyl-ammonium ditosylate Formula: C20H30N2O7S2 MolecularWeight: 474.5914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[NH2+]C1C[NH2+]CC1OC

Isomeric SMILES

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

InChI

InChI=1S/2C7H8O3S.C6H14N2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-8-4-6(5)9-2/h2*2-5H,1H3,(H,8,9,10);5-8H,3-4H2,1-2H3/t;;5-,6-/m..0/s1