(2S)-2-[4-(2,6-dimethylquinolin-3-yl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-(2,6-dimethylquinolin-3-yl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[(2,6-dimethyl-3-quinolinyl)-oxomethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C24H25N4O+ MolecularWeight: 385.4815

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC(=C(N=C2C=C1)C)C(=O)N3CC[NH+](CC3)C(C#N)C4=CC=CC=C4

Isomeric SMILES

CC1=CC2=CC(=C(N=C2C=C1)C)C(=O)N3CC[NH+](CC3)[C@H](C#N)C4=CC=CC=C4

InChI

InChI=1S/C24H24N4O/c1-17-8-9-22-20(14-17)15-21(18(2)26-22)24(29)28-12-10-27(11-13-28)23(16-25)19-6-4-3-5-7-19/h3-9,14-15,23H,10-13H2,1-2H3/p+1/t23-/m1/s1