[(2S)-1-methoxy-3-[(2R,6S)-6-methoxycarbonylpiperidin-1-ium-2-yl]-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [(2S)-1-methoxy-3-[(2R,6S)-6-methoxycarbonylpiperidin-1-ium-2-yl]-1-oxidanylidene-propan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [(1S)-2-methoxy-1-[[(2R,6S)-6-methoxycarbonylpiperidin-1-ium-2-yl]methyl]-2-oxo-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(2S)-1-methoxy-3-[(2R,6S)-6-methoxycarbonyl-2-piperidin-1-iumyl]-1-oxopropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(2S)-1-methoxy-3-[(2R,6S)-6-methoxycarbonylpiperidin-1-ium-2-yl]-1-oxopropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1S)-1-[[(2R,6S)-6-carbomethoxypiperidin-1-ium-2-yl]methyl]-2-keto-2-methoxy-ethyl]ammonium ditosylate Formula: C25H36N2O10S2 MolecularWeight: 588.69074

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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-].COC(=O)C1CCCC([NH2+]1)CC(C(=O)OC)[NH3+]

Isomeric SMILES

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

InChI

InChI=1S/C11H20N2O4.2C7H8O3S/c1-16-10(14)8(12)6-7-4-3-5-9(13-7)11(15)17-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-9,13H,3-6,12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/t7-,8+,9+;;/m1../s1