4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile

Systemtic Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile Openeye Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]benzonitrile IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile Formula: C20H19N4OS+ MolecularWeight: 363.45606

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=C(C=C4)C#N

InChI

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