3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one

Systemtic Name: 3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[4-(2-thienylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[4-(thiophen-2-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[[4-(2-thenyl)piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one Formula: C17H21N5OS+2 MolecularWeight: 343.44654

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CC=CS2)CN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CC=CS2)CN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C17H19N5OS/c23-17-15-5-1-2-6-16(15)18-19-22(17)13-21-9-7-20(8-10-21)12-14-4-3-11-24-14/h1-6,11H,7-10,12-13H2/p+2