phenethyl 4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[(4-benzhydrylpiperazin-4-ium-1-carbothioyl)amino]-4-oxo-butanoate CAS Name: 4-[[[4-(diphenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[(4-benzhydrylpiperazin-4-ium-1-carbothioyl)amino]-4-oxobutanoate Traditional Name: 4-[(4-benzhydrylpiperazin-4-ium-1-carbothioyl)amino]-4-keto-butyric acid phenethyl ester Formula: C30H34N3O3S+ MolecularWeight: 516.67426

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=S)NC(=O)CCC(=O)OCCC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=S)NC(=O)CCC(=O)OCCC4=CC=CC=C4

InChI

InChI=1S/C30H33N3O3S/c34-27(16-17-28(35)36-23-18-24-10-4-1-5-11-24)31-30(37)33-21-19-32(20-22-33)29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,29H,16-23H2,(H,31,34,37)/p+1