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N,N,N',N',N''-PENTAMETHYL-1,4,7-TRIAZAHEPTANE-1,7-BIS-(N,N'-DIMETHYL-N,N'-3-BETA-ACETATE-5-BETA-CHOLESTAN)-AMMONIUM-DIBROMIDE
SpectraBase Compound ID BEGp0YbIl4w
InChI InChI=1S/C67H121N3O4.2BrH/c1-46(2)18-16-20-48(5)56-26-28-58-54-24-22-50-42-52(30-34-64(50,7)60(54)32-36-66(56,58)9)73-62(71)44-69(12,13)40-38-68(11)39-41-70(14,15)45-63(72)74-53-31-35-65(8)51(43-53)23-25-55-59-29-27-57(49(6)21-17-19-47(3)4)67(59,10)37-33-61(55)65;;/h46-61H,16-45H2,1-15H3;2*1H/q+2;;/p-2/t48-,49-,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60+,61+,64+,65+,66-,67-;;/m1../s1
InChIKey IXDDENKRWOZTFV-JOSIYZLNSA-L
Mol Weight 1192.5 g/mol
Molecular Formula C67H121Br2N3O4
Exact Mass 1189.772385 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JbNKyefxpvS
Name N,N,N',N',N''-PENTAMETHYL-1,4,7-TRIAZAHEPTANE-1,7-BIS-(N,N'-DIMETHYL-N,N'-3-BETA-ACETATE-5-BETA-CHOLESTAN)-AMMONIUM-DIBROMIDE
Compound Number 11
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C67H121Br2N3O4
InChI InChI=1S/C67H121N3O4.2BrH/c1-46(2)18-16-20-48(5)56-26-28-58-54-24-22-50-42-52(30-34-64(50,7)60(54)32-36-66(56,58)9)73-62(71)44-69(12,13)40-38-68(11)39-41-70(14,15)45-63(72)74-53-31-35-65(8)51(43-53)23-25-55-59-29-27-57(49(6)21-17-19-47(3)4)67(59,10)37-33-61(55)65;;/h46-61H,16-45H2,1-15H3;2*1H/q+2;;/p-2/t48-,49-,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60+,61+,64+,65+,66-,67-;;/m1../s1
InChIKey IXDDENKRWOZTFV-JOSIYZLNSA-L
Literature Reference Author B.BRYCKI,H.KOENIG,I.KOWALCZYK,T.POSPIESZNY
Literature Reference Citation MOLECULES,19,9419(2014)
Literature Reference DOI 10.3390/molecules19079419
Molecular Weight 1192.523 g/mol
Solvent CDCl3
Source File Reference UWIR15083