[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-1-ium-3-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-1-ium-3-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-1-ium-3-yl]ammonium; 4-methylbenzenesulfonate CAS Name: [(3S,5S)-1-ethyl-5-(hydroxymethyl)-3-pyrrolidin-1-iumyl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-1-ium-3-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(3S,5S)-1-ethyl-5-methylol-pyrrolidin-1-ium-3-yl]ammonium ditosylate Formula: C21H32N2O7S2 MolecularWeight: 488.61798

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CC(CC1CO)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C7H16N2O.2C7H8O3S/c1-2-9-4-6(8)3-7(9)5-10;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-7,10H,2-5,8H2,1H3;2*2-5H,1H3,(H,8,9,10)/t6-,7-;;/m0../s1