4-[[4-(1,3-benzothiazol-6-ylcarbonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(1,3-benzothiazol-6-ylcarbonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[1,3-benzothiazol-6-yl(oxo)methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C20H19N4OS+ MolecularWeight: 363.45606

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=C(C=C3)N=CS4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=C(C=C3)N=CS4

InChI

InChI=1S/C20H18N4OS/c21-12-15-1-3-16(4-2-15)13-23-7-9-24(10-8-23)20(25)17-5-6-18-19(11-17)26-14-22-18/h1-6,11,14H,7-10,13H2/p+1