For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

2-hydroxy-N,N,N-trimethyl-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-1-propanaminium 4-methylbenzenesulfonate

View entire compound with spectra: 2 NMR

2-hydroxy-N,N,N-trimethyl-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-1-propanaminium 4-methylbenzenesulfonate
SpectraBase Compound ID BPMtYJwjVDH
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
InChIKey QUBWLVNMHLLKHN-UHFFFAOYSA-M
Mol Weight 465.59 g/mol
Molecular Formula C20H27N5O4S2
Exact Mass 465.150447 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID EAwV05bkvo8
Name 2-Hydroxy-N,N,N-trimethyl-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-1-propanaminium 4-methylbenzenesulfonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 465.150446713 u
Formula C20H27N5O4S2
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
InChIKey QUBWLVNMHLLKHN-UHFFFAOYSA-M
SMILES CC=1C=CC(S([O-])(=O)=O)=CC1.OC(C[N+](C)(C)C)CSC=1N(N=NN1)C=1C=CC=CC1