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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-homoveratryl-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C23H30N3O4S+ MolecularWeight: 444.567

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC

InChI

InChI=1S/C23H29N3O4S/c1-27-19-5-3-17(13-21(19)28-2)7-8-24-23(31)26-11-9-25(10-12-26)15-18-4-6-20-22(14-18)30-16-29-20/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,24,31)/p+1