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

Systemtic Name: 4-[[2-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[2-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[2-[oxo-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazin-4-iumyl]methyl]phenyl]thio]methyl]benzonitrile IUPAC Name: 4-[[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[2-[4-(2-keto-2-pyrrolidino-ethyl)piperazin-4-ium-1-carbonyl]phenyl]thio]methyl]benzonitrile Formula: C25H29N4O2S+ MolecularWeight: 449.58836

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CCN(C1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C25H28N4O2S/c26-17-20-7-9-21(10-8-20)19-32-23-6-2-1-5-22(23)25(31)29-15-13-27(14-16-29)18-24(30)28-11-3-4-12-28/h1-2,5-10H,3-4,11-16,18-19H2/p+1