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

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Isophthalic acid, monoamide, N,N-diheptyl-, isohexyl ester
SpectraBase Compound ID KjitlvAjjHf
InChI InChI=1S/C28H47NO3/c1-5-7-9-11-13-20-29(21-14-12-10-8-6-2)27(30)25-18-15-19-26(23-25)28(31)32-22-16-17-24(3)4/h15,18-19,23-24H,5-14,16-17,20-22H2,1-4H3
InChIKey JJNOIXCRFMIBTA-UHFFFAOYSA-N
Mol Weight 445.7 g/mol
Molecular Formula C28H47NO3
Exact Mass 445.355594 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID seyzeqDgB
Name Isophthalic acid, monoamide, N,N-diheptyl-, isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 445.355594374 u
Formula C28H47NO3
InChI InChI=1S/C28H47NO3/c1-5-7-9-11-13-20-29(21-14-12-10-8-6-2)27(30)25-18-15-19-26(23-25)28(31)32-22-16-17-24(3)4/h15,18-19,23-24H,5-14,16-17,20-22H2,1-4H3
InChIKey JJNOIXCRFMIBTA-UHFFFAOYSA-N
Molecular Weight 445.688 g/mol
SMILES C1=CC(=CC(=C1)C(N(CCCCCCC)CCCCCCC)=O)C(OCCCC(C)C)=O