[2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl] 4-oxidanylidene-4-thiophen-2-yl-butanoate

Systemtic Name: [2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl] 4-oxidanylidene-4-thiophen-2-yl-butanoate Openeye Name: [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxo-ethyl] 4-oxo-4-(2-thienyl)butanoate CAS Name: 4-oxo-4-thiophen-2-ylbutanoic acid [2-oxo-2-[4-[4-(phenylmethyl)-1-piperazin-4-iumyl]anilino]ethyl] ester IUPAC Name: [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate Traditional Name: 4-keto-4-(2-thienyl)butyric acid [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-keto-ethyl] ester Formula: C27H30N3O4S+ MolecularWeight: 492.6098

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)COC(=O)CCC(=O)C4=CC=CS4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)COC(=O)CCC(=O)C4=CC=CS4

InChI

InChI=1S/C27H29N3O4S/c31-24(25-7-4-18-35-25)12-13-27(33)34-20-26(32)28-22-8-10-23(11-9-22)30-16-14-29(15-17-30)19-21-5-2-1-3-6-21/h1-11,18H,12-17,19-20H2,(H,28,32)/p+1