(2S)-2-phenyl-2-[4-(3,4,5-trimethoxyphenyl)carbonylpiperazin-1-ium-1-yl]ethanenitrile

Systemtic Name: (2S)-2-phenyl-2-[4-(3,4,5-trimethoxyphenyl)carbonylpiperazin-1-ium-1-yl]ethanenitrile Openeye Name: (2S)-2-phenyl-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-ium-1-yl]acetonitrile CAS Name: (2S)-2-[4-[oxo-(3,4,5-trimethoxyphenyl)methyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-phenyl-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-ium-1-yl]acetonitrile Traditional Name: (2S)-2-phenyl-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-ium-1-yl]acetonitrile Formula: C22H26N3O4+ MolecularWeight: 396.45954

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3

InChI

InChI=1S/C22H25N3O4/c1-27-19-13-17(14-20(28-2)21(19)29-3)22(26)25-11-9-24(10-12-25)18(15-23)16-7-5-4-6-8-16/h4-8,13-14,18H,9-12H2,1-3H3/p+1/t18-/m1/s1