N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide

Systemtic Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide Openeye Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide CAS Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-pyridin-1-iumyl)-1-piperazinecarbothioamide IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide Traditional Name: N-homoveratryl-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide Formula: C20H27N4O2S+ MolecularWeight: 387.51898

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)OC

InChI

InChI=1S/C20H26N4O2S/c1-25-17-7-6-16(15-18(17)26-2)8-10-22-20(27)24-13-11-23(12-14-24)19-5-3-4-9-21-19/h3-7,9,15H,8,10-14H2,1-2H3,(H,22,27)/p+1