1,1'-DI-N-HEPTYL-4,4'-BIPYRIDINIUM DIBROMIDE(6159-05-3) MS
Product Name1,1'-DI-N-HEPTYL-4,4'-BIPYRIDINIUM DIBROMIDE
CAS6159-05-3
Molecular FormulaC24H38BrN2+
Molecular Weight434.49
InChIInChI=1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKey VRXAJMCFEOESJO-UHFFFAOYSA-L
SmilesC1(C=C[N+](CCCCCCC)=CC=1)C1C=C[N+](CCCCCCC)=CC=1.[Br-].[Br-]
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MassMS-NW-6954 1,1'-diheptyl-4,4'-bipyridinium dibromide C24H38Br2N2 (Mass of molecular ion: 512)
Source Temperature: 250 °C Sample Temperature: 240 °C Direct, 75 eV
15.0 1.0 18.0 2.1 26.0 3.5 27.0 20.6 28.0 5.8 29.0 22.7 37.0 1.0 38.0 1.9 39.0 17.3 40.0 3.6 41.0 57.0 42.0 16.0 43.0 47.8 44.0 1.7 50.0 7.6 51.0 10.9 52.0 3.6 53.0 4.4 54.0 3.3 55.0 40.8 56.0 17.6 57.0 100.0 58.0 4.9 62.0 1.8 63.0 3.9 65.0 1.2 67.0 2.9 68.0 1.7 69.0 19.5 70.0 9.9 71.0 3.1 74.0 3.2 75.0 5.1 76.0 6.8 77.0 3.4 78.0 4.5 79.0 3.0 80.0 6.8 81.0 2.8 82.0 7.1 83.0 2.6 89.0 1.7 97.0 1.6 98.0 2.2 99.0 1.0 101.0 3.7 102.0 6.9 103.0 5.9 104.0 1.7 107.0 3.2 109.0 2.9 116.0 4.0 127.0 1.2 128.0 8.1 129.0 8.4 130.0 4.7 135.0 37.9 136.0 1.8 137.0 36.8 138.0 1.7 149.0 2.9 151.0 2.8 155.0 28.8 156.0 81.1 157.0 14.4 158.0 1.3 170.0 6.2 171.0 1.4 178.0 1.7 180.0 1.2 183.0 1.3 253.0 2.0 255.0 12.9 256.0 3.2 277.0 1.2 279.0 1.2 352.0 1.3 354.0 6.1 355.0 1.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C24 H38 Br2 N2 0.038 g : 0.5 ml DMSO-d6 1,1'-diheptyl-4,4'-bipyridinium dibromide 
Assign. Shift(ppm)
A 9.544 B 8.918 C 4.783 D 2.00 E 1.33 F 1.27 G 0.868
Hz ppm Int.3818.05 9.554 539 3811.19 9.537 571 3567.50 8.927 536 3560.79 8.910 520 1919.25 4.803 246 1911.93 4.785 413 1904.45 4.766 248 807.19 2.020 181 806.73 2.019 181 805.97 2.017 181 805.21 2.015 181 800.17 2.003 248 794.37 1.988 179 793.91 1.987 179 531.31 1.330 721 518.04 1.297 327 517.73 1.296 327 508.58 1.273 604 506.74 1.268 577 353.70 0.886 415 346.98 0.869 1000 340.12 0.852 425
D2O
in DMSO-d6
KBr disc
nujol mull
