3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]propyl-dimethyl-azanium

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]propyl-dimethyl-azanium Openeye Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]propyl-dimethyl-ammonium CAS Name: 3-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]propyl-dimethylazanium Traditional Name: dimethyl-[3-[(4-piperonylpiperazin-4-ium-1-carbothioyl)amino]propyl]ammonium Formula: C18H30N4O2S+2 MolecularWeight: 366.5214

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

C[NH+](C)CCCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C18H28N4O2S/c1-20(2)7-3-6-19-18(25)22-10-8-21(9-11-22)13-15-4-5-16-17(12-15)24-14-23-16/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,19,25)/p+2