(2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-4-ium-1-yl-propanenitrile

Systemtic Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-4-ium-1-yl-propanenitrile Openeye Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-4-ium-1-yl-propanenitrile CAS Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-(1-piperazin-4-iumyl)propanenitrile IUPAC Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-4-ium-1-ylpropanenitrile Traditional Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-4-ium-1-yl-propionitrile Formula: C14H18N3O2+ MolecularWeight: 260.31162

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1=CC2=C(C=C1)OCO2)N3CC[NH2+]CC3

Isomeric SMILES

C[C@@](C#N)(C1=CC2=C(C=C1)OCO2)N3CC[NH2+]CC3

InChI

InChI=1S/C14H17N3O2/c1-14(9-15,17-6-4-16-5-7-17)11-2-3-12-13(8-11)19-10-18-12/h2-3,8,16H,4-7,10H2,1H3/p+1/t14-/m1/s1