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

Systemtic Name: (2R)-2-(4-methoxy-3-oxidanyl-phenyl)-2-piperazin-4-ium-1-yl-ethanenitrile Openeye Name: (2R)-2-(3-hydroxy-4-methoxy-phenyl)-2-piperazin-4-ium-1-yl-acetonitrile CAS Name: (2R)-2-(3-hydroxy-4-methoxyphenyl)-2-(1-piperazin-4-iumyl)acetonitrile IUPAC Name: (2R)-2-(3-hydroxy-4-methoxyphenyl)-2-piperazin-4-ium-1-ylacetonitrile Traditional Name: (2R)-2-(3-hydroxy-4-methoxy-phenyl)-2-piperazin-4-ium-1-yl-acetonitrile Formula: C13H18N3O2+ MolecularWeight: 248.30092

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O2/c1-18-13-3-2-10(8-12(13)17)11(9-14)16-6-4-15-5-7-16/h2-3,8,11,15,17H,4-7H2,1H3/p+1/t11-/m0/s1