4-[4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[(1S)-2-(4-ethylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[(2S)-1-(4-ethyl-1-piperazin-4-iumyl)-1-oxopropan-2-yl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-[(1S)-2-(4-ethylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H31N5O3S+2 MolecularWeight: 421.55684

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C(=O)C(C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N

Isomeric SMILES

CC[NH+]1CCN(CC1)C(=O)[C@H](C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H29N5O3S/c1-3-22-8-10-24(11-9-22)20(26)17(2)23-12-14-25(15-13-23)29(27,28)19-6-4-18(16-21)5-7-19/h4-7,17H,3,8-15H2,1-2H3/p+2/t17-/m0/s1