(2S)-2-[4-[(S)-cyano-(3-methoxy-4-oxidanyl-phenyl)methyl]piperazine-1,4-diium-1-yl]-2-(3-methoxy-4-oxidanyl-phenyl)ethanenitrile

Systemtic Name: (2S)-2-[4-[(S)-cyano-(3-methoxy-4-oxidanyl-phenyl)methyl]piperazine-1,4-diium-1-yl]-2-(3-methoxy-4-oxidanyl-phenyl)ethanenitrile Openeye Name: (2S)-2-[4-[(S)-cyano-(4-hydroxy-3-methoxy-phenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-hydroxy-3-methoxy-phenyl)acetonitrile CAS Name: (2S)-2-[4-[(S)-cyano-(4-hydroxy-3-methoxyphenyl)methyl]-1-piperazine-1,4-diiumyl]-2-(4-hydroxy-3-methoxyphenyl)acetonitrile IUPAC Name: (2S)-2-[4-[(S)-cyano-(4-hydroxy-3-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-hydroxy-3-methoxyphenyl)acetonitrile Traditional Name: (2S)-2-[4-[(S)-cyano-(4-hydroxy-3-methoxy-phenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-hydroxy-3-methoxy-phenyl)acetonitrile Formula: C22H26N4O4+2 MolecularWeight: 410.46624

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(C#N)[NH+]2CC[NH+](CC2)C(C#N)C3=CC(=C(C=C3)O)OC)O

Isomeric SMILES

COC1=C(C=CC(=C1)[C@@H](C#N)[NH+]2CC[NH+](CC2)[C@H](C#N)C3=CC(=C(C=C3)O)OC)O

InChI

InChI=1S/C22H24N4O4/c1-29-21-11-15(3-5-19(21)27)17(13-23)25-7-9-26(10-8-25)18(14-24)16-4-6-20(28)22(12-16)30-2/h3-6,11-12,17-18,27-28H,7-10H2,1-2H3/p+2/t17-,18-/m1/s1