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5-[(1,3-Diaza-1,3-diethyl-4,6-dioxo-2-thioxocyclohex-5-ylidene)methyl]-5'-[(E)-(4-N,N-Dimethylaminobenzylidene)methyl]-2,2'-bi(3,4-ethylenedioxythiophene)

View entire compound with spectra: 1 MS (GC)

5-[(1,3-Diaza-1,3-diethyl-4,6-dioxo-2-thioxocyclohex-5-ylidene)methyl]-5'-[(E)-(4-N,N-Dimethylaminobenzylidene)methyl]-2,2'-bi(3,4-ethylenedioxythiophene)
SpectraBase Compound ID IjP7CdrJzk6
InChI InChI=1S/C31H31N3O6S3/c1-5-33-29(35)20(30(36)34(6-2)31(33)41)17-22-24-26(40-16-14-38-24)28(43-22)27-25-23(37-13-15-39-25)21(42-27)12-9-18-7-10-19(11-8-18)32(3)4/h7-12,17H,5-6,13-16H2,1-4H3/b12-9+
InChIKey XEKMLOHOOLFLSC-FMIVXFBMSA-N
Mol Weight 637.78 g/mol
Molecular Formula C31H31N3O6S3
Exact Mass 637.137499 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JDOT8BZLDsS
Name 5-[(1,3-Diaza-1,3-diethyl-4,6-dioxo-2-thioxocyclohex-5-ylidene)methyl]-5'-[(E)-(4-N,N-Dimethylaminobenzylidene)methyl]-2,2'-bi(3,4-ethylenedioxythiophene)
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H31N3O6S3
InChI InChI=1S/C31H31N3O6S3/c1-5-33-29(35)20(30(36)34(6-2)31(33)41)17-22-24-26(40-16-14-38-24)28(43-22)27-25-23(37-13-15-39-25)21(42-27)12-9-18-7-10-19(11-8-18)32(3)4/h7-12,17H,5-6,13-16H2,1-4H3/b12-9+
InChIKey XEKMLOHOOLFLSC-FMIVXFBMSA-N
Molecular Weight 637.784 g/mol
SMILES C1(C(N(CC)C(N(C1=O)CC)=S)=O)=Cc1sc(-c2c3c(OCCO3)c(s2)\C=C\c2ccc(cc2)N(C)C)c2c1OCCO2
SPLASH splash10-000i-0000109000-f7aea79492f9b15d9514
Source of Spectrum J-67-217-5
Wiley ID 1568901