N-(2,3-dimethylphenyl)-2-[4-[2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)sulfanylphenyl]carbonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,3-dimethylphenyl)-2-[4-[2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)sulfanylphenyl]carbonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2,3-dimethylphenyl)-2-[4-[2-(2-oxo-2-pyrrolidin-1-yl-ethyl)sulfanylbenzoyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-(2,3-dimethylphenyl)-2-[4-[oxo-[2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]phenyl]methyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(2-keto-2-pyrrolidino-ethyl)thio]benzoyl]piperazin-1-ium-1-yl]acetamide Formula: C27H35N4O3S+ MolecularWeight: 495.6568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SCC(=O)N4CCCC4)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SCC(=O)N4CCCC4)C

InChI

InChI=1S/C27H34N4O3S/c1-20-8-7-10-23(21(20)2)28-25(32)18-29-14-16-31(17-15-29)27(34)22-9-3-4-11-24(22)35-19-26(33)30-12-5-6-13-30/h3-4,7-11H,5-6,12-19H2,1-2H3,(H,28,32)/p+1