tert-butyl N-[3-[1-butyl-3-oxidanylidene-4-(phenylmethyl)piperazin-1-ium-1-yl]-1-(triphenylmethyl)sulfanyl-propyl]carbamate

Systemtic Name: tert-butyl N-[3-[1-butyl-3-oxidanylidene-4-(phenylmethyl)piperazin-1-ium-1-yl]-1-(triphenylmethyl)sulfanyl-propyl]carbamate Openeye Name: tert-butyl N-[3-(4-benzyl-1-butyl-3-oxo-piperazin-1-ium-1-yl)-1-tritylsulfanyl-propyl]carbamate CAS Name: N-[3-[1-butyl-3-oxo-4-(phenylmethyl)-1-piperazin-1-iumyl]-1-[(triphenylmethyl)thio]propyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[3-(4-benzyl-1-butyl-3-oxopiperazin-1-ium-1-yl)-1-tritylsulfanylpropyl]carbamate Traditional Name: N-[3-(4-benzyl-1-butyl-3-keto-piperazin-1-ium-1-yl)-1-(tritylthio)propyl]carbamic acid tert-butyl ester Formula: C42H52N3O3S+ MolecularWeight: 678.94558

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(C(=O)C1)CC2=CC=CC=C2)CCC(NC(=O)OC(C)(C)C)SC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCCC[N+]1(CCN(C(=O)C1)CC2=CC=CC=C2)CCC(NC(=O)OC(C)(C)C)SC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C42H51N3O3S/c1-5-6-29-45(31-28-44(39(46)33-45)32-34-19-11-7-12-20-34)30-27-38(43-40(47)48-41(2,3)4)49-42(35-21-13-8-14-22-35,36-23-15-9-16-24-36)37-25-17-10-18-26-37/h7-26,38H,5-6,27-33H2,1-4H3/p+1