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6-(1.alpha.,3.alpha.,5.alpha.,6.beta.)-6'-(1.alpha.,3.beta.,5.alpha.,6.beta.)-Piperazine-1,4-diyl)-bis{3-(4-methylpiperazin-1-y)-bicyclo[3.1.0]hexane-6-carbonitrile}

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

6-(1.alpha.,3.alpha.,5.alpha.,6.beta.)-6'-(1.alpha.,3.beta.,5.alpha.,6.beta.)-Piperazine-1,4-diyl)-bis{3-(4-methylpiperazin-1-y)-bicyclo[3.1.0]hexane-6-carbonitrile}
SpectraBase Compound ID 52QGuuEi0Je
InChI InChI=1S/C28H44N8/c1-31-3-7-33(8-4-31)21-15-23-24(16-21)27(23,19-29)35-11-13-36(14-12-35)28(20-30)25-17-22(18-26(25)28)34-9-5-32(2)6-10-34/h21-26H,3-18H2,1-2H3/t21-,22-,23-,24+,25+,26-,27+,28-
InChIKey SLDXAAWUXZVQSP-MPEAMZLISA-N
Mol Weight 492.7 g/mol
Molecular Formula C28H44N8
Exact Mass 492.368893 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ks7btjYKVnI
Name 6-(1.alpha.,3.alpha.,5.alpha.,6.beta.)-6'-(1.alpha.,3.beta.,5.alpha.,6.beta.)-Piperazine-1,4-diyl)-bis{3-(4-methylpiperazin-1-Y)-bicyclo[3.1.0]hexane-6-carbonitrile}
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 492.368893449 u
Formula C28H44N8
InChI InChI=1S/C28H44N8/c1-31-3-7-33(8-4-31)21-15-23-24(16-21)27(23,19-29)35-11-13-36(14-12-35)28(20-30)25-17-22(18-26(25)28)34-9-5-32(2)6-10-34/h21-26H,3-18H2,1-2H3/t21-,22-,23-,24+,25+,26-,27+,28-
InChIKey SLDXAAWUXZVQSP-MPEAMZLISA-N
Molecular Weight 492.716 g/mol
SMILES [C@]1([C@@]2(C[C@](C[C@]12[H])(N1CCN(CC1)C)[H])[H])(N1CCN([C@]2([C@@]3(C[C@@](C[C@]23[H])(N2CCN(CC2)C)[H])[H])C#N)CC1)C#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.850359