4-[[2-[4-(2-oxidanylidene-2-piperidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[2-[4-(2-oxidanylidene-2-piperidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[2-[4-[2-oxo-2-(1-piperidyl)ethyl]piperazin-4-ium-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[2-[oxo-[4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazin-4-iumyl]methyl]phenyl]thio]methyl]benzonitrile IUPAC Name: 4-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[2-[4-(2-keto-2-piperidino-ethyl)piperazin-4-ium-1-carbonyl]phenyl]thio]methyl]benzonitrile Formula: C26H31N4O2S+ MolecularWeight: 463.61494

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H30N4O2S/c27-18-21-8-10-22(11-9-21)20-33-24-7-3-2-6-23(24)26(32)30-16-14-28(15-17-30)19-25(31)29-12-4-1-5-13-29/h2-3,6-11H,1,4-5,12-17,19-20H2/p+1