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1-[2-(4-Bromoanilino)-2-oxoethyl]-4-aza-1-azoniabicyclo[2.2.2]octane 2-naphthalenesulfonate

View entire compound with spectra: 2 NMR

1-[2-(4-Bromoanilino)-2-oxoethyl]-4-aza-1-azoniabicyclo[2.2.2]octane 2-naphthalenesulfonate
SpectraBase Compound ID AmRA4PBVifi
InChI InChI=1S/C14H18BrN3O.C10H8O3S/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4H,5-11H2;1-7H,(H,11,12,13)
InChIKey CHPSLUCIFMFCCE-UHFFFAOYSA-N
Mol Weight 532.45 g/mol
Molecular Formula C24H26BrN3O4S
Exact Mass 531.08274 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6AWg8aZgQlJ
Name 1-[2-(4-Bromoanilino)-2-oxoethyl]-4-aza-1-azoniabicyclo[2.2.2]octane 2-naphthalenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 531.082740499 u
Formula C24H26BrN3O4S
InChI InChI=1S/C14H18BrN3O.C10H8O3S/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4H,5-11H2;1-7H,(H,11,12,13)
InChIKey CHPSLUCIFMFCCE-UHFFFAOYSA-N
SMILES N(C(C[N+]12CCN(CC2)CC1)=O)C=1C=CC(Br)=CC1.C1=CC=2C=CC(S([O-])(=O)=O)=CC2C=C1