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1-{[1-(2-Sulfoethyl)undecyl]oxy}pyridinium hydroxide, inner salt

View entire compound with spectra: 2 NMR

1-{[1-(2-Sulfoethyl)undecyl]oxy}pyridinium hydroxide, inner salt
SpectraBase Compound ID 60EmU61j8e9
InChI InChI=1S/C18H31NO4S/c1-2-3-4-5-6-7-8-10-13-18(14-17-24(20,21)22)23-19-15-11-9-12-16-19/h9,11-12,15-16,18H,2-8,10,13-14,17H2,1H3
InChIKey ILHMBLKOMABXFC-UHFFFAOYSA-N
Mol Weight 357.51 g/mol
Molecular Formula C18H31NO4S
Exact Mass 357.19738 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IcK8uquCYKi
Name 1-{[1-(2-Sulfoethyl)undecyl]oxy}pyridinium hydroxide, inner salt
Comments Computed using HOSE algorithm
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Exact Mass 357.197379652 u
Formula C18H31NO4S
InChI InChI=1S/C18H31NO4S/c1-2-3-4-5-6-7-8-10-13-18(14-17-24(20,21)22)23-19-15-11-9-12-16-19/h9,11-12,15-16,18H,2-8,10,13-14,17H2,1H3
InChIKey ILHMBLKOMABXFC-UHFFFAOYSA-N
Molecular Weight 357.509 g/mol
SMILES C(C(O[N+]=1C=CC=CC1)CCCCCCCCCC)CS(=O)(=O)[O-]