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12-(1'-Hexylheptyl)-3,4-dihydro-3,3-dimethyl-2H-pyrimido[1,2-b]anthra[2,1,9-def : 6,5,19-d',e',f']-diisoquinoline-6,11,13(12H)-trione

View entire compound with spectra: 1 MS (GC)

12-(1'-Hexylheptyl)-3,4-dihydro-3,3-dimethyl-2H-pyrimido[1,2-b]anthra[2,1,9-def : 6,5,19-d',e',f']-diisoquinoline-6,11,13(12H)-trione
SpectraBase Compound ID 6pEQQ2BaJ2B
InChI InChI=1S/C42H45N3O3/c1-5-7-9-11-13-25(14-12-10-8-6-2)45-40(47)32-21-17-28-26-15-19-30-36-31(39(46)44-24-42(3,4)23-43-38(30)44)20-16-27(34(26)36)29-18-22-33(41(45)48)37(32)35(28)29/h15-22,25H,5-14,23-24H2,1-4H3
InChIKey PUNZPTGGZJMQGF-UHFFFAOYSA-N
Mol Weight 639.8 g/mol
Molecular Formula C42H45N3O3
Exact Mass 639.346092 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IOhoJfp2rEQ
Name 12-(1'-Hexylheptyl)-3,4-dihydro-3,3-dimethyl-2H-pyrimido[1,2-b]anthra[2,1,9-def : 6,5,19-d',e',f']-diisoquinoline-6,11,13(12H)-trione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C42H45N3O3
InChI InChI=1S/C42H45N3O3/c1-5-7-9-11-13-25(14-12-10-8-6-2)45-40(47)32-21-17-28-26-15-19-30-36-31(39(46)44-24-42(3,4)23-43-38(30)44)20-16-27(34(26)36)29-18-22-33(41(45)48)37(32)35(28)29/h15-22,25H,5-14,23-24H2,1-4H3
InChIKey PUNZPTGGZJMQGF-UHFFFAOYSA-N
Molecular Weight 639.840 g/mol
SMILES C=12N(C(c3ccc4c5c6c7c(C(N(C(c7ccc6c6c4c3c2cc6)=O)C(CCCCCC)CCCCCC)=O)cc5)=O)CC(CN1)(C)C
SPLASH splash10-0a4i-0003902000-0a62125cbcab6fdee413
Source of Spectrum U-1995-484-7
Wiley ID 766641