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2-hydroxy-N,N,N-trimethyl-3-(octylsulfanyl)-1-propanaminium 4-methylbenzenesulfonate

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2-hydroxy-N,N,N-trimethyl-3-(octylsulfanyl)-1-propanaminium 4-methylbenzenesulfonate
SpectraBase Compound ID 8po7vnd8GV3
InChI InChI=1S/C14H32NOS.C7H8O3S/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h14,16H,5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey CRBKLLKTJPRGAG-UHFFFAOYSA-M
Mol Weight 433.7 g/mol
Molecular Formula C21H39NO4S2
Exact Mass 433.232051 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1h8h43u01sX
Name 2-Hydroxy-N,N,N-trimethyl-3-(octylsulfanyl)-1-propanaminium 4-methylbenzenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 433.232051084 u
Formula C21H39NO4S2
InChI InChI=1S/C14H32NOS.C7H8O3S/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h14,16H,5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey CRBKLLKTJPRGAG-UHFFFAOYSA-M
Molecular Weight 433.666 g/mol
SMILES C1(S([O-])(=O)=O)=CC=C(C=C1)C.OC(C[N+](C)(C)C)CSCCCCCCCC