(3-hexylsulfanyl-2-oxidanyl-propyl)-trimethyl-azanium; 4-methylbenzenesulfonate; hydrate

Systemtic Name: (3-hexylsulfanyl-2-oxidanyl-propyl)-trimethyl-azanium; 4-methylbenzenesulfonate; hydrate Openeye Name: (3-hexylsulfanyl-2-hydroxy-propyl)-trimethyl-ammonium; 4-methylbenzenesulfonate; hydrate CAS Name: [3-(hexylthio)-2-hydroxypropyl]-trimethylammonium; 4-methylbenzenesulfonate; hydrate IUPAC Name: (3-hexylsulfanyl-2-hydroxypropyl)-trimethylazanium; 4-methylbenzenesulfonate; hydrate Traditional Name: [3-(hexylthio)-2-hydroxy-propyl]-trimethyl-ammonium tosylate hydrate Formula: C19H37NO5S2 MolecularWeight: 423.63078

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSCC(C[N+](C)(C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].O

Isomeric SMILES

CCCCCCSCC(C[N+](C)(C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].O

InChI

InChI=1S/C12H28NOS.C7H8O3S.H2O/c1-5-6-7-8-9-15-11-12(14)10-13(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;/h12,14H,5-11H2,1-4H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1