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PENTAKIS-[(4-DIMETHYLAMINO)-1-PYRIDINIO]-BENZALDEHYD-HYDRATE-PENTAKIS-(TRIFLUOROMETHANESULFONATE)

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PENTAKIS-[(4-DIMETHYLAMINO)-1-PYRIDINIO]-BENZALDEHYD-HYDRATE-PENTAKIS-(TRIFLUOROMETHANESULFONATE)
SpectraBase Compound ID 7S0x6cPInDV
InChI InChI=1S/C42H53N10O2.5CHF3O3S/c1-43(2)31-11-21-48(22-12-31)37-36(42(53)54)38(49-23-13-32(14-24-49)44(3)4)40(51-27-17-34(18-28-51)46(7)8)41(52-29-19-35(20-30-52)47(9)10)39(37)50-25-15-33(16-26-50)45(5)6;5*2-1(3,4)8(5,6)7/h11-30,42,53-54H,1-10H3;5*(H,5,6,7)/q+5;;;;;/p-5
InChIKey WUHRCXDAQRGBKW-UHFFFAOYSA-I
Mol Weight 1475.27 g/mol
Molecular Formula C47H53F15N10O17S5
Exact Mass 1474.195419 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DixLA2qnWu4
Name PENTAKIS-[(4-DIMETHYLAMINO)-1-PYRIDINIO]-BENZALDEHYD-HYDRATE-PENTAKIS-(TRIFLUOROMETHANESULFONATE)
Compound Number 13
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C47H53F15N10O17S5
InChI InChI=1S/C42H53N10O2.5CHF3O3S/c1-43(2)31-11-21-48(22-12-31)37-36(42(53)54)38(49-23-13-32(14-24-49)44(3)4)40(51-27-17-34(18-28-51)46(7)8)41(52-29-19-35(20-30-52)47(9)10)39(37)50-25-15-33(16-26-50)45(5)6;5*2-1(3,4)8(5,6)7/h11-30,42,53-54H,1-10H3;5*(H,5,6,7)/q+5;;;;;/p-5
InChIKey WUHRCXDAQRGBKW-UHFFFAOYSA-I
Literature Reference Author R.WEISS,S.M.HUBER,F.G.PUEHLHOFER
Literature Reference Citation EUR.J.ORG.CHEM.,3530(2005)
Molecular Weight 1475.271 g/mol
Sample ID 30330
Solvent CD3NO2