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

Systemtic Name: dimethyl-[3-oxidanylidene-3-[[4-(3-oxidanylpropyl)phenyl]amino]propyl]sulfanium; 4-methylbenzenesulfonate Openeye Name: [3-[4-(3-hydroxypropyl)anilino]-3-oxo-propyl]-dimethyl-sulfonium; 4-methylbenzenesulfonate CAS Name: [3-[4-(3-hydroxypropyl)anilino]-3-oxopropyl]-dimethylsulfonium; 4-methylbenzenesulfonate IUPAC Name: [3-[4-(3-hydroxypropyl)anilino]-3-oxopropyl]-dimethylsulfanium; 4-methylbenzenesulfonate Traditional Name: [3-[4-(3-hydroxypropyl)anilino]-3-keto-propyl]-dimethyl-sulfonium tosylate Formula: C21H29NO5S2 MolecularWeight: 439.58866

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[S+](C)CCC(=O)NC1=CC=C(C=C1)CCCO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[S+](C)CCC(=O)NC1=CC=C(C=C1)CCCO

InChI

InChI=1S/C14H21NO2S.C7H8O3S/c1-18(2)11-9-14(17)15-13-7-5-12(6-8-13)4-3-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,16H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)