N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2,5-dimethyl-1-pyrrolyl)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-N-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(N1CC[NH+]2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CC1=CC=C(N1CC[NH+]2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H28N4O2S/c1-16-3-4-17(2)25(16)12-9-23-7-10-24(11-8-23)21(28)22-14-18-5-6-19-20(13-18)27-15-26-19/h3-6,13H,7-12,14-15H2,1-2H3,(H,22,28)/p+1