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N,N-Octadecyl-N'-3-[4-[3-[2-thiophosphatoethyl]aminopropyl]piperazyl]propylthiourea

View entire compound with spectra: 1 NMR

N,N-Octadecyl-N'-3-[4-[3-[2-thiophosphatoethyl]aminopropyl]piperazyl]propylthiourea
SpectraBase Compound ID mkr59k8PZv
InChI InChI=1S/C31H66N5O3PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-31(41)34-22-19-25-36-28-26-35(27-29-36)24-18-20-32-23-30-42-40(37,38)39/h32H,2-30H2,1H3,(H2,33,34,41)(H2,37,38,39)
InChIKey DXKGBQSPAIFVQG-UHFFFAOYSA-N
Mol Weight 652.0 g/mol
Molecular Formula C31H66N5O3PS2
Exact Mass 651.43447 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DPeoOcd3g5h
Name N,N-Octadecyl-N'-3-[4-[3-[2-thiophosphatoethyl]aminopropyl]piperazyl]propylthiourea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 651.434470348 u
Formula C31H66N5O3PS2
InChI InChI=1S/C31H66N5O3PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-31(41)34-22-19-25-36-28-26-35(27-29-36)24-18-20-32-23-30-42-40(37,38)39/h32H,2-30H2,1H3,(H2,33,34,41)(H2,37,38,39)
InChIKey DXKGBQSPAIFVQG-UHFFFAOYSA-N
Molecular Weight 651.995 g/mol
SMILES CCCCCCCCCCCCCCCCCCNC(=S)NCCCN1CCN(CC1)CCCNCCSP(O)(=O)O