N-(2,6-dimethylphenyl)-2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,6-dimethylphenyl)-2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2,6-dimethylphenyl)-2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-(2,6-dimethylphenyl)-2-[4-[[[(2S)-2-ethylhexyl]amino]-sulfanylidenemethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2,6-dimethylphenyl)-2-[4-[[(2S)-2-ethylhexyl]thiocarbamoyl]piperazin-1-ium-1-yl]acetamide Formula: C23H39N4OS+ MolecularWeight: 419.64696

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=S)N1CC[NH+](CC1)CC(=O)NC2=C(C=CC=C2C)C

Isomeric SMILES

CCCC[C@H](CC)CNC(=S)N1CC[NH+](CC1)CC(=O)NC2=C(C=CC=C2C)C

InChI

InChI=1S/C23H38N4OS/c1-5-7-11-20(6-2)16-24-23(29)27-14-12-26(13-15-27)17-21(28)25-22-18(3)9-8-10-19(22)4/h8-10,20H,5-7,11-17H2,1-4H3,(H,24,29)(H,25,28)/p+1/t20-/m0/s1