dimethyl-[3-oxidanylidene-3-[[4-(2-oxidanylpropoxy)phenyl]amino]propyl]sulfanium; 4-methylbenzenesulfonate

Systemtic Name: dimethyl-[3-oxidanylidene-3-[[4-(2-oxidanylpropoxy)phenyl]amino]propyl]sulfanium; 4-methylbenzenesulfonate Openeye Name: [3-[4-(2-hydroxypropoxy)anilino]-3-oxo-propyl]-dimethyl-sulfonium; 4-methylbenzenesulfonate CAS Name: [3-[4-(2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfonium; 4-methylbenzenesulfonate IUPAC Name: [3-[4-(2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium; 4-methylbenzenesulfonate Traditional Name: [3-[4-(2-hydroxypropoxy)anilino]-3-keto-propyl]-dimethyl-sulfonium tosylate Formula: C21H29NO6S2 MolecularWeight: 455.58806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O

InChI

InChI=1S/C14H21NO3S.C7H8O3S/c1-11(16)10-18-13-6-4-12(5-7-13)15-14(17)8-9-19(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,16H,8-10H2,1-3H3;2-5H,1H3,(H,8,9,10)