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

View entire compound with spectra: 2 NMR

2-hydroxy-N,N,N-trimethyl-3-(octadecylsulfanyl)-1-propanaminium 4-methylbenzenesulfonate
SpectraBase Compound ID 5QqQCKUIQjD
InChI InChI=1S/C24H52NOS.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h24,26H,5-23H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey ANFDOONKHTZGCC-UHFFFAOYSA-M
Mol Weight 573.9 g/mol
Molecular Formula C31H59NO4S2
Exact Mass 573.388552 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JvV0BcgZR4y
Name 2-Hydroxy-N,N,N-trimethyl-3-(octadecylsulfanyl)-1-propanaminium 4-methylbenzenesulfonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 573.388551728 u
Formula C31H59NO4S2
InChI InChI=1S/C24H52NOS.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h24,26H,5-23H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey ANFDOONKHTZGCC-UHFFFAOYSA-M
Molecular Weight 573.936 g/mol
SMILES C=1(S([O-])(=O)=O)C=CC(=CC1)C.OC(C[N+](C)(C)C)CSCCCCCCCCCCCCCCCCCC