2-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenoxy]benzenecarbonitrile

Systemtic Name: 2-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenoxy]benzenecarbonitrile Openeye Name: 2-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenoxy]benzonitrile CAS Name: 2-[4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitrophenoxy]benzonitrile IUPAC Name: 2-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenoxy]benzonitrile Traditional Name: 2-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenoxy]benzonitrile Formula: C18H19N4O5S+ MolecularWeight: 403.43226

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC=C3C#N)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC=C3C#N)[N+](=O)[O-]

InChI

InChI=1S/C18H18N4O5S/c1-20-8-10-21(11-9-20)28(25,26)15-6-7-18(16(12-15)22(23)24)27-17-5-3-2-4-14(17)13-19/h2-7,12H,8-11H2,1H3/p+1