(2R)-2-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-2-piperazin-4-ium-1-yl-ethanenitrile

Systemtic Name: (2R)-2-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-2-piperazin-4-ium-1-yl-ethanenitrile Openeye Name: (2R)-2-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2-piperazin-4-ium-1-yl-acetonitrile CAS Name: (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1-piperazin-4-iumyl)acetonitrile IUPAC Name: (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-piperazin-4-ium-1-ylacetonitrile Traditional Name: (2R)-2-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2-piperazin-4-ium-1-yl-acetonitrile Formula: C13H17BrN3O2+ MolecularWeight: 327.19698

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C(C#N)N2CC[NH2+]CC2)Br)O

Isomeric SMILES

COC1=C(C(=CC(=C1)[C@H](C#N)N2CC[NH2+]CC2)Br)O

InChI

InChI=1S/C13H16BrN3O2/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17/h6-7,11,16,18H,2-5H2,1H3/p+1/t11-/m0/s1