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3-Benzyl-2-[(1-n-hexyl-1H-1,2,3-triazol-4-yl)methyl]-7-methyl-4-n-propylisoquinolin-1(2H)-one
SpectraBase Compound ID LIM88vbRnyz
InChI InChI=1S/C29H36N4O/c1-4-6-7-11-17-32-20-24(30-31-32)21-33-28(19-23-13-9-8-10-14-23)26(12-5-2)25-16-15-22(3)18-27(25)29(33)34/h8-10,13-16,18,20H,4-7,11-12,17,19,21H2,1-3H3
InChIKey VTUAIEABRYJTDT-UHFFFAOYSA-N
Mol Weight 456.6 g/mol
Molecular Formula C29H36N4O
Exact Mass 456.288912 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LlkVzdmnFuf
Name 3-Benzyl-2-[(1-n-hexyl-1H-1,2,3-triazol-4-yl)methyl]-7-methyl-4-n-propylisoquinolin-1(2H)-one
Appearance White solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H36N4O
InChI InChI=1S/C29H36N4O/c1-4-6-7-11-17-32-20-24(30-31-32)21-33-28(19-23-13-9-8-10-14-23)26(12-5-2)25-16-15-22(3)18-27(25)29(33)34/h8-10,13-16,18,20H,4-7,11-12,17,19,21H2,1-3H3
InChIKey VTUAIEABRYJTDT-UHFFFAOYSA-N
Instrument Name Jeol AccuTOF
Ionization Type EI
Literature Reference DOI 10.1002/anie.201904110
Molecular Weight 456.634 g/mol
Reported Formula C29H36N4O
SMILES c1(cc2c(cc1)C(=C(N(C2=O)Cc1c[n](nn1)CCCCCC)Cc1ccccc1)CCC)C
SPLASH splash10-08fu-0190300000-f514122eac220329e534
Source of Spectrum ACI-58-SM17-3ra
Wiley ID 1875469