4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine Traditional Name: 4-(4-piperonylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine Formula: C22H25N4O2S+ MolecularWeight: 409.5245

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C3=C(N=CN=C3S2)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CCC2=C(C1)C3=C(N=CN=C3S2)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C22H24N4O2S/c1-2-4-19-16(3-1)20-21(23-13-24-22(20)29-19)26-9-7-25(8-10-26)12-15-5-6-17-18(11-15)28-14-27-17/h5-6,11,13H,1-4,7-10,12,14H2/p+1