3-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 3-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl]piperazin-4-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-[2-[(2S)-2-methyl-1-piperidinyl]-2-oxoethyl]-1-piperazin-4-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[[4-[2-keto-2-[(2S)-2-methylpiperidino]ethyl]piperazin-4-ium-1-yl]methyl]benzonitrile Formula: C20H29N4O+ MolecularWeight: 341.47046

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C(=O)C[NH+]2CCN(CC2)CC3=CC=CC(=C3)C#N

Isomeric SMILES

C[C@H]1CCCCN1C(=O)C[NH+]2CCN(CC2)CC3=CC=CC(=C3)C#N

InChI

InChI=1S/C20H28N4O/c1-17-5-2-3-8-24(17)20(25)16-23-11-9-22(10-12-23)15-19-7-4-6-18(13-19)14-21/h4,6-7,13,17H,2-3,5,8-12,15-16H2,1H3/p+1/t17-/m0/s1