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Isophthalic acid, monoamide, N,N-diheptyl-, pentyl ester

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Isophthalic acid, monoamide, N,N-diheptyl-, pentyl ester
SpectraBase Compound ID G0V8AaHsEND
InChI InChI=1S/C27H45NO3/c1-4-7-10-12-14-20-28(21-15-13-11-8-5-2)26(29)24-18-17-19-25(23-24)27(30)31-22-16-9-6-3/h17-19,23H,4-16,20-22H2,1-3H3
InChIKey HHDDJKAPAQVUKJ-UHFFFAOYSA-N
Mol Weight 431.7 g/mol
Molecular Formula C27H45NO3
Exact Mass 431.339944 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BAAYoC75s8d
Name Isophthalic acid, monoamide, N,N-diheptyl-, pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 431.339944310 u
Formula C27H45NO3
InChI InChI=1S/C27H45NO3/c1-4-7-10-12-14-20-28(21-15-13-11-8-5-2)26(29)24-18-17-19-25(23-24)27(30)31-22-16-9-6-3/h17-19,23H,4-16,20-22H2,1-3H3
InChIKey HHDDJKAPAQVUKJ-UHFFFAOYSA-N
Molecular Weight 431.661 g/mol
SMILES C1=CC(=CC(=C1)C(N(CCCCCCC)CCCCCCC)=O)C(OCCCCC)=O