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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitro-1,3-benzothiazole Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitro-1,3-benzothiazole CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-nitro-1,3-benzothiazole IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitro-1,3-benzothiazole Traditional Name: 6-nitro-2-(4-piperonylpiperazin-4-ium-1-yl)-1,3-benzothiazole Formula: C19H19N4O4S+ MolecularWeight: 399.44356

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC5=C(S4)C=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC5=C(S4)C=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O4S/c24-23(25)14-2-3-15-18(10-14)28-19(20-15)22-7-5-21(6-8-22)11-13-1-4-16-17(9-13)27-12-26-16/h1-4,9-10H,5-8,11-12H2/p+1