1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yl-1,2,3,4-tetrazol-5-one

Systemtic Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yl-1,2,3,4-tetrazol-5-one Openeye Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-(2-thienyl)tetrazol-5-one CAS Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-thiophen-2-yl-5-tetrazolone IUPAC Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yltetrazol-5-one Traditional Name: 1-[(4-piperonylpiperazin-1-ium-1-yl)methyl]-4-(2-thienyl)tetrazol-5-one Formula: C18H21N6O3S+ MolecularWeight: 401.46274

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)N(N=N2)C3=CC=CS3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)N(N=N2)C3=CC=CS3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C18H20N6O3S/c25-18-23(19-20-24(18)17-2-1-9-28-17)12-22-7-5-21(6-8-22)11-14-3-4-15-16(10-14)27-13-26-15/h1-4,9-10H,5-8,11-13H2/p+1