N,N-diethylethanamine; 2-[[(4-methoxyphenyl)-diphenyl-methyl]sulfanyloxymethyl]-5-nitro-benzoic acid

Systemtic Name: N,N-diethylethanamine; 2-[[(4-methoxyphenyl)-diphenyl-methyl]sulfanyloxymethyl]-5-nitro-benzoic acid Openeye Name: N,N-diethylethanamine; 2-[[(4-methoxyphenyl)-diphenyl-methyl]sulfanyloxymethyl]-5-nitro-benzoic acid CAS Name: N,N-diethylethanamine; 2-[[[(4-methoxyphenyl)-diphenylmethyl]thio]oxymethyl]-5-nitrobenzoic acid IUPAC Name: N,N-diethylethanamine; 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]-5-nitrobenzoic acid Traditional Name: 2-[[[(4-methoxyphenyl)-diphenyl-methyl]thio]oxymethyl]-5-nitro-benzoic acid; triethylamine Formula: C34H38N2O6S MolecularWeight: 602.74032

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SOCC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CCN(CC)CC.COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SOCC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C28H23NO6S.C6H15N/c1-34-25-16-13-23(14-17-25)28(21-8-4-2-5-9-21,22-10-6-3-7-11-22)36-35-19-20-12-15-24(29(32)33)18-26(20)27(30)31;1-4-7(5-2)6-3/h2-18H,19H2,1H3,(H,30,31);4-6H2,1-3H3