2-(1-methylpiperazin-1-ium-1-yl)carbonyl-4-(4-methylsulfanylnaphthalen-2-yl)oxy-3-oxidanylidene-butanenitrile

Systemtic Name: 2-(1-methylpiperazin-1-ium-1-yl)carbonyl-4-(4-methylsulfanylnaphthalen-2-yl)oxy-3-oxidanylidene-butanenitrile Openeye Name: 2-(1-methylpiperazin-1-ium-1-carbonyl)-4-[(4-methylsulfanyl-2-naphthyl)oxy]-3-oxo-butanenitrile CAS Name: 2-[(1-methyl-1-piperazin-1-iumyl)-oxomethyl]-4-[[4-(methylthio)-2-naphthalenyl]oxy]-3-oxobutanenitrile IUPAC Name: 2-(1-methylpiperazin-1-ium-1-carbonyl)-4-(4-methylsulfanylnaphthalen-2-yl)oxy-3-oxobutanenitrile Traditional Name: 3-keto-2-(1-methylpiperazin-1-ium-1-carbonyl)-4-[4-(methylthio)-2-naphthoxy]butyronitrile Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCNCC1)C(=O)C(C#N)C(=O)COC2=CC3=CC=CC=C3C(=C2)SC

Isomeric SMILES

C[N+]1(CCNCC1)C(=O)C(C#N)C(=O)COC2=CC3=CC=CC=C3C(=C2)SC

InChI

InChI=1S/C21H24N3O3S/c1-24(9-7-23-8-10-24)21(26)18(13-22)19(25)14-27-16-11-15-5-3-4-6-17(15)20(12-16)28-2/h3-6,11-12,18,23H,7-10,14H2,1-2H3/q+1