(2S)-2-(3-bromophenyl)-2-piperazin-4-ium-1-yl-propanenitrile

Systemtic Name: (2S)-2-(3-bromophenyl)-2-piperazin-4-ium-1-yl-propanenitrile Openeye Name: (2S)-2-(3-bromophenyl)-2-piperazin-4-ium-1-yl-propanenitrile CAS Name: (2S)-2-(3-bromophenyl)-2-(1-piperazin-4-iumyl)propanenitrile IUPAC Name: (2S)-2-(3-bromophenyl)-2-piperazin-4-ium-1-ylpropanenitrile Traditional Name: (2S)-2-(3-bromophenyl)-2-piperazin-4-ium-1-yl-propionitrile Formula: C13H17BrN3+ MolecularWeight: 295.19818

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1=CC(=CC=C1)Br)N2CC[NH2+]CC2

Isomeric SMILES

C[C@@](C#N)(C1=CC(=CC=C1)Br)N2CC[NH2+]CC2

InChI

InChI=1S/C13H16BrN3/c1-13(10-15,17-7-5-16-6-8-17)11-3-2-4-12(14)9-11/h2-4,9,16H,5-8H2,1H3/p+1/t13-/m1/s1