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Isonipecotic acid, N-methoxycarbonyl-, heptadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isonipecotic acid, N-methoxycarbonyl-, heptadecyl ester
SpectraBase Compound ID wKcI1WEzwr
InChI InChI=1S/C25H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-24(27)23-18-20-26(21-19-23)25(28)29-2/h23H,3-22H2,1-2H3
InChIKey AQQAOYZFTCDFNT-UHFFFAOYSA-N
Mol Weight 425.7 g/mol
Molecular Formula C25H47NO4
Exact Mass 425.350509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CqlyNmm9gPF
Name Isonipecotic acid, N-methoxycarbonyl-, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 425.350508993 u
Formula C25H47NO4
InChI InChI=1S/C25H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-24(27)23-18-20-26(21-19-23)25(28)29-2/h23H,3-22H2,1-2H3
InChIKey AQQAOYZFTCDFNT-UHFFFAOYSA-N
Molecular Weight 425.654 g/mol
SMILES C1N(CCC(C1)C(OCCCCCCCCCCCCCCCCC)=O)C(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.900495