4-methylbenzenesulfonate; [(1R)-1-phenylethyl]-[(2S)-1,1,4-triethoxy-4-oxidanylidene-butan-2-yl]azanium

Systemtic Name: 4-methylbenzenesulfonate; [(1R)-1-phenylethyl]-[(2S)-1,1,4-triethoxy-4-oxidanylidene-butan-2-yl]azanium Openeye Name: [(1S)-1-(diethoxymethyl)-3-ethoxy-3-oxo-propyl]-[(1R)-1-phenylethyl]ammonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; [(1R)-1-phenylethyl]-[(2S)-1,1,4-triethoxy-4-oxobutan-2-yl]ammonium IUPAC Name: 4-methylbenzenesulfonate; [(1R)-1-phenylethyl]-[(2S)-1,1,4-triethoxy-4-oxobutan-2-yl]azanium Traditional Name: [(1S)-1-(diethoxymethyl)-3-ethoxy-3-keto-propyl]-[(1R)-1-phenylethyl]ammonium tosylate Formula: C25H37NO7S MolecularWeight: 495.62878

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(C(CC(=O)OCC)[NH2+]C(C)C1=CC=CC=C1)OCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C18H29NO4.C7H8O3S/c1-5-21-17(20)13-16(18(22-6-2)23-7-3)19-14(4)15-11-9-8-10-12-15;1-6-2-4-7(5-3-6)11(8,9)10/h8-12,14,16,18-19H,5-7,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/t14-,16+;/m1./s1