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 Google Search
Mol Weight	622.5 g/mol
Molecular Formula	C30H40Br2NO3
Exact Mass	620.137495 g/mol

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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.)
Copyright	Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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