3-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one

Systemtic Name: 3-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[[4-(2-methoxy-5-methyl-benzyl)piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one Formula: C21H27N5O2+2 MolecularWeight: 381.47138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H25N5O2/c1-16-7-8-20(28-2)17(13-16)14-24-9-11-25(12-10-24)15-26-21(27)18-5-3-4-6-19(18)22-23-26/h3-8,13H,9-12,14-15H2,1-2H3/p+2