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3-Benzyl-7-chloro-2-[(1-n-hexyl-1H-1,2,3-triazol-4-yl)methyl]-4-n-propylisoquinolin-1(2H)-one
SpectraBase Compound ID BzIOy4x8apW
InChI InChI=1S/C28H33ClN4O/c1-3-5-6-10-16-32-19-23(30-31-32)20-33-27(17-21-12-8-7-9-13-21)25(11-4-2)24-15-14-22(29)18-26(24)28(33)34/h7-9,12-15,18-19H,3-6,10-11,16-17,20H2,1-2H3
InChIKey DJTYZCVCEOVMRY-UHFFFAOYSA-N
Mol Weight 477.1 g/mol
Molecular Formula C28H33ClN4O
Exact Mass 476.234289 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B4DFDWMJUjQ
Name 3-Benzyl-7-chloro-2-[(1-n-hexyl-1H-1,2,3-triazol-4-yl)methyl]-4-n-propylisoquinolin-1(2H)-one
Appearance Off-white solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H33ClN4O
InChI InChI=1S/C28H33ClN4O/c1-3-5-6-10-16-32-19-23(30-31-32)20-33-27(17-21-12-8-7-9-13-21)25(11-4-2)24-15-14-22(29)18-26(24)28(33)34/h7-9,12-15,18-19H,3-6,10-11,16-17,20H2,1-2H3
InChIKey DJTYZCVCEOVMRY-UHFFFAOYSA-N
Instrument Name Jeol AccuTOF
Ionization Type EI
Literature Reference DOI 10.1002/anie.201904110
Molecular Weight 477.052 g/mol
Reported Formula C28H33(35)ClN4O
SMILES c1(cc2c(cc1)C(=C(N(C2=O)Cc1c[n](nn1)CCCCCC)Cc1ccccc1)CCC)Cl
SPLASH splash10-03xr-5594300000-069ee331d2e2d83b191b
Source of Spectrum ACI-58-SM19-3ta
Wiley ID 1875472