4-methylbenzenesulfonate; trimethyl-[2-oxidanyl-3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propyl]azanium

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-[2-oxidanyl-3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propyl]azanium Openeye Name: [2-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanyl-propyl]-trimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: [2-hydroxy-3-[(1-phenyl-5-tetrazolyl)thio]propyl]-trimethylammonium; 4-methylbenzenesulfonate IUPAC Name: [2-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-trimethylazanium; 4-methylbenzenesulfonate Traditional Name: [2-hydroxy-3-[(1-phenyltetrazol-5-yl)thio]propyl]-trimethyl-ammonium tosylate Formula: C20H27N5O4S2 MolecularWeight: 465.58948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CC(CSC1=NN=NN1C2=CC=CC=C2)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CC(CSC1=NN=NN1C2=CC=CC=C2)O

InChI

InChI=1S/C13H20N5OS.C7H8O3S/c1-18(2,3)9-12(19)10-20-13-14-15-16-17(13)11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,12,19H,9-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1