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4-{2,6-Di-(4-Ethoxycarbonylphenyl)phenyl}-1-n-octyl-1H-1,2,3-triazole

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4-{2,6-Di-(4-Ethoxycarbonylphenyl)phenyl}-1-n-octyl-1H-1,2,3-triazole
SpectraBase Compound ID 9j85bZUCczf
InChI InChI=1S/C34H39N3O4/c1-4-7-8-9-10-11-23-37-24-31(35-36-37)32-29(25-15-19-27(20-16-25)33(38)40-5-2)13-12-14-30(32)26-17-21-28(22-18-26)34(39)41-6-3/h12-22,24H,4-11,23H2,1-3H3
InChIKey RRWJYPVHTPUSJD-UHFFFAOYSA-N
Mol Weight 553.7 g/mol
Molecular Formula C34H39N3O4
Exact Mass 553.294057 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GX16Iaxr6ND
Name 4-{2,6-di-(4-Ethoxycarbonylphenyl)phenyl}-1-N-octyl-1H-1,2,3-triazole
Comments Computed using HOSE algorithm
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Exact Mass 553.294056744 u
Formula C34H39N3O4
InChI InChI=1S/C34H39N3O4/c1-4-7-8-9-10-11-23-37-24-31(35-36-37)32-29(25-15-19-27(20-16-25)33(38)40-5-2)13-12-14-30(32)26-17-21-28(22-18-26)34(39)41-6-3/h12-22,24H,4-11,23H2,1-3H3
InChIKey RRWJYPVHTPUSJD-UHFFFAOYSA-N
Molecular Weight 553.703 g/mol
SMILES C=1(C=CC=C(C1C=1N=NN(C1)CCCCCCCC)C=1C=CC(=CC1)C(=O)OCC)C1=CC=C(C=C1)C(=O)OCC