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7-[3-(Diisobutylamino)-2-hydroxypropyl]theophylline, benzoate

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

7-[3-(Diisobutylamino)-2-hydroxypropyl]theophylline, benzoate
SpectraBase Compound ID EkhbJ9dFmRL
InChI InChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3
InChIKey SQBWCQROZHGTAU-UHFFFAOYSA-N
Mol Weight 469.6 g/mol
Molecular Formula C25H35N5O4
Exact Mass 469.268905 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8R8EHvFRc0N
Name 7-[3-(Diisobutylamino)-2-hydroxypropyl]theophylline, benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 469.268904623 u
Formula C25H35N5O4
InChI InChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3
InChIKey SQBWCQROZHGTAU-UHFFFAOYSA-N
Molecular Weight 469.586 g/mol
SMILES C(=O)(OC(CN(CC(C)C)CC(C)C)CN1C=NC2=C1C(N(C(N2C)=O)C)=O)C=1C=CC=CC1