1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-thioxo-1H-pyrimidin-5-yl)propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propan-1-one Traditional Name: 3-(4,6-dimethyl-2-thioxo-1H-pyrimidin-5-yl)-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=S)N1)C)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C(=NC(=S)N1)C)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H26N4O3S/c1-14-17(15(2)23-21(29)22-14)4-6-20(26)25-9-7-24(8-10-25)12-16-3-5-18-19(11-16)28-13-27-18/h3,5,11H,4,6-10,12-13H2,1-2H3,(H,22,23,29)/p+1