2-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrrol-1-yl]-6-methyl-1,3-benzothiazole

Systemtic Name: 2-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrrol-1-yl]-6-methyl-1,3-benzothiazole Openeye Name: 2-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrrol-1-yl]-6-methyl-1,3-benzothiazole CAS Name: 2-[2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-1-pyrrolyl]-6-methyl-1,3-benzothiazole IUPAC Name: 2-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrrol-1-yl]-6-methyl-1,3-benzothiazole Traditional Name: 6-methyl-2-[2-[(4-piperonylpiperazin-1-ium-1-yl)methyl]pyrrol-1-yl]-1,3-benzothiazole Formula: C25H27N4O2S+ MolecularWeight: 447.57248

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(S2)N3C=CC=C3C[NH+]4CCN(CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(S2)N3C=CC=C3C[NH+]4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H26N4O2S/c1-18-4-6-21-24(13-18)32-25(26-21)29-8-2-3-20(29)16-28-11-9-27(10-12-28)15-19-5-7-22-23(14-19)31-17-30-22/h2-8,13-14H,9-12,15-17H2,1H3/p+1