4-[[4-[2-(4-methylquinolin-2-yl)sulfanylethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(4-methylquinolin-2-yl)sulfanylethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-[(4-methyl-2-quinolyl)sulfanyl]acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-[(4-methyl-2-quinolinyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-[(4-methyl-2-quinolyl)thio]acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C24H25N4OS+ MolecularWeight: 417.5465

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC2=CC=CC=C12)SCC(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

CC1=CC(=NC2=CC=CC=C12)SCC(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C24H24N4OS/c1-18-14-23(26-22-5-3-2-4-21(18)22)30-17-24(29)28-12-10-27(11-13-28)16-20-8-6-19(15-25)7-9-20/h2-9,14H,10-13,16-17H2,1H3/p+1