1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1-ethyl-6-methyl-2-sulfanylidene-pyrimidin-5-yl]ethanone

Systemtic Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1-ethyl-6-methyl-2-sulfanylidene-pyrimidin-5-yl]ethanone Openeye Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1-ethyl-6-methyl-2-thioxo-pyrimidin-5-yl]ethanone CAS Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-1-ethyl-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone IUPAC Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone Traditional Name: 1-[1-ethyl-6-methyl-4-(4-piperonylpiperazin-4-ium-1-yl)-2-thioxo-pyrimidin-5-yl]ethanone Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(=NC1=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)C)C

Isomeric SMILES

CCN1C(=C(C(=NC1=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)C)C

InChI

InChI=1S/C21H26N4O3S/c1-4-25-14(2)19(15(3)26)20(22-21(25)29)24-9-7-23(8-10-24)12-16-5-6-17-18(11-16)28-13-27-17/h5-6,11H,4,7-10,12-13H2,1-3H3/p+1