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dibutyl-[3-[3,5-dibromo-4-(2-butyl1-benzofuran-3-carbonyl)phenoxy]propyl]azanium

View entire compound with spectra: 5 NMR

dibutyl-[3-[3,5-dibromo-4-(2-butyl1-benzofuran-3-carbonyl)phenoxy]propyl]azanium
SpectraBase Compound ID EaL0PDyAp1S
InChI InChI=1S/C30H39Br2NO3/c1-4-7-14-27-28(23-13-10-11-15-26(23)36-27)30(34)29-24(31)20-22(21-25(29)32)35-19-12-18-33(16-8-5-2)17-9-6-3/h10-11,13,15,20-21H,4-9,12,14,16-19H2,1-3H3/p+1
InChIKey NUARDZSAGPAIDS-UHFFFAOYSA-O
Mol Weight 622.5 g/mol
Molecular Formula C30H40Br2NO3
Exact Mass 620.137495 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KLVvzzCa080
Name 2-Butyl-3-(4-[N,N-dibutylaminopropoxy]-2,6-dibromo-benzoyl)-benzofuran cation
Comments CONFORMER 2, OXALATE, STRUCTURE IS CHANGED FROM 3,5 TO 2,6-BIBROMO SUBSTITUTION - SHIFTCORRECTION: +2.2 PPM - REASSIGNED (A.H.)
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Formula C30H40Br2NO3
InChI InChI=1S/C30H39Br2NO3/c1-4-7-14-27-28(23-13-10-11-15-26(23)36-27)30(34)29-24(31)20-22(21-25(29)32)35-19-12-18-33(16-8-5-2)17-9-6-3/h10-11,13,15,20-21H,4-9,12,14,16-19H2,1-3H3/p+1
InChIKey NUARDZSAGPAIDS-UHFFFAOYSA-O
Instrument Name Bruker WM-250
Literature Reference C. Deleuze, D. Nisato, V.L. Gatto, Magn. Res. Chem. 25, 227 (1987).
NMR Standard (CH3)6 Si2O
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3