4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butoxy]benzenecarbonitrile

Systemtic Name: 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butoxy]benzenecarbonitrile Openeye Name: 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butoxy]benzonitrile CAS Name: 4-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazin-1-iumyl]butoxy]benzonitrile IUPAC Name: 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butoxy]benzonitrile Traditional Name: 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butoxy]benzonitrile Formula: C22H25N4OS+ MolecularWeight: 393.5251

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCCCOC2=CC=C(C=C2)C#N)C3=NSC4=CC=CC=C43

Isomeric SMILES

C1CN(CC[NH+]1CCCCOC2=CC=C(C=C2)C#N)C3=NSC4=CC=CC=C43

InChI

InChI=1S/C22H24N4OS/c23-17-18-7-9-19(10-8-18)27-16-4-3-11-25-12-14-26(15-13-25)22-20-5-1-2-6-21(20)28-24-22/h1-2,5-10H,3-4,11-16H2/p+1