2-[4-(phenylmethyl)-4-[2-(3-phenylpropylamino)ethanoyl]piperazin-4-ium-1-yl]-2-pyridin-3-yl-ethanenitrile

Systemtic Name: 2-[4-(phenylmethyl)-4-[2-(3-phenylpropylamino)ethanoyl]piperazin-4-ium-1-yl]-2-pyridin-3-yl-ethanenitrile Openeye Name: 2-[4-benzyl-4-[2-(3-phenylpropylamino)acetyl]piperazin-4-ium-1-yl]-2-(3-pyridyl)acetonitrile CAS Name: 2-[4-[1-oxo-2-(3-phenylpropylamino)ethyl]-4-(phenylmethyl)-1-piperazin-4-iumyl]-2-(3-pyridinyl)acetonitrile IUPAC Name: 2-[4-benzyl-4-[2-(3-phenylpropylamino)acetyl]piperazin-4-ium-1-yl]-2-pyridin-3-ylacetonitrile Traditional Name: 2-[4-benzyl-4-[2-(3-phenylpropylamino)acetyl]piperazin-4-ium-1-yl]-2-(3-pyridyl)acetonitrile Formula: C29H34N5O+ MolecularWeight: 468.61316

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1C(C#N)C2=CN=CC=C2)(CC3=CC=CC=C3)C(=O)CNCCCC4=CC=CC=C4

Isomeric SMILES

C1C[N+](CCN1C(C#N)C2=CN=CC=C2)(CC3=CC=CC=C3)C(=O)CNCCCC4=CC=CC=C4

InChI

InChI=1S/C29H34N5O/c30-21-28(27-14-8-16-31-22-27)33-17-19-34(20-18-33,24-26-11-5-2-6-12-26)29(35)23-32-15-7-13-25-9-3-1-4-10-25/h1-6,8-12,14,16,22,28,32H,7,13,15,17-20,23-24H2/q+1