2-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C19H23N4O3S+ MolecularWeight: 387.47592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

CC1=CC(=C(N1)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C19H22N4O3S/c1-14-11-17(15(2)21-14)18(24)13-22-7-9-23(10-8-22)27(25,26)19-6-4-3-5-16(19)12-20/h3-6,11,21H,7-10,13H2,1-2H3/p+1