2-[4-[(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(4-keto-1,2,3-benzotriazin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C19H19N6O3S+ MolecularWeight: 411.45756

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3N=N2)S(=O)(=O)C4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3N=N2)S(=O)(=O)C4=CC=CC=C4C#N

InChI

InChI=1S/C19H18N6O3S/c20-13-15-5-1-4-8-18(15)29(27,28)24-11-9-23(10-12-24)14-25-19(26)16-6-2-3-7-17(16)21-22-25/h1-8H,9-12,14H2/p+1