(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethanoylpiperazin-1-ium-1-yl)ethanenitrile

Systemtic Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethanoylpiperazin-1-ium-1-yl)ethanenitrile Openeye Name: (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-2-(1,3-benzodioxol-5-yl)acetonitrile CAS Name: (2S)-2-(4-acetyl-1-piperazin-1-iumyl)-2-(1,3-benzodioxol-5-yl)acetonitrile IUPAC Name: (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-2-(1,3-benzodioxol-5-yl)acetonitrile Traditional Name: (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-2-(1,3-benzodioxol-5-yl)acetonitrile Formula: C15H18N3O3+ MolecularWeight: 288.32172

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)C(C#N)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)[C@H](C#N)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C15H17N3O3/c1-11(19)17-4-6-18(7-5-17)13(9-16)12-2-3-14-15(8-12)21-10-20-14/h2-3,8,13H,4-7,10H2,1H3/p+1/t13-/m1/s1