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bis(Tetramethylammonium) 2,6-bis[1-(4-carboxylatophenyl)-4,5,6,7-tetrahydrindazol-3-yl]pyridine

View entire compound with spectra: 1 NMR, and 1 MS (GC)

bis(Tetramethylammonium) 2,6-bis[1-(4-carboxylatophenyl)-4,5,6,7-tetrahydrindazol-3-yl]pyridine
SpectraBase Compound ID E4rAlWhstH4
InChI InChI=1S/C33H29N5O4.2C4H12N/c39-32(40)20-12-16-22(17-13-20)37-28-10-3-1-6-24(28)30(35-37)26-8-5-9-27(34-26)31-25-7-2-4-11-29(25)38(36-31)23-18-14-21(15-19-23)33(41)42;2*1-5(2,3)4/h5,8-9,12-19H,1-4,6-7,10-11H2,(H,39,40)(H,41,42);2*1-4H3/q;2*+1/p-2
InChIKey FMPVZFFAYYEZBS-UHFFFAOYSA-L
Mol Weight 705.9 g/mol
Molecular Formula C41H51N7O4
Exact Mass 705.400253 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DjJuSNuEvY7
Name bis(Tetramethylammonium) 2,6-bis[1-(4-carboxylatophenyl)-4,5,6,7-tetrahydrindazol-3-yl]pyridine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 705.400253146 u
Formula C41H51N7O4
InChI InChI=1S/C33H29N5O4.2C4H12N/c39-32(40)20-12-16-22(17-13-20)37-28-10-3-1-6-24(28)30(35-37)26-8-5-9-27(34-26)31-25-7-2-4-11-29(25)38(36-31)23-18-14-21(15-19-23)33(41)42;2*1-5(2,3)4/h5,8-9,12-19H,1-4,6-7,10-11H2,(H,39,40)(H,41,42);2*1-4H3/q;2*+1/p-2
InChIKey FMPVZFFAYYEZBS-UHFFFAOYSA-L
Molecular Weight 705.904 g/mol
SMILES C[N+](C)(C)C.C=12N(N=C(C1CCCC2)C1=NC(C2=NN(C3=CC=C(C([O-])=O)C=C3)C3=C2CCCC3)=CC=C1)C=1C=CC(C([O-])=O)=CC1.C[N+](C)(C)C