1-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-4-nitro-phenyl]azepane

Systemtic Name: 1-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-4-nitro-phenyl]azepane Openeye Name: 1-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-4-nitro-phenyl]azepane CAS Name: 1-[2-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-4-nitrophenyl]azepane IUPAC Name: 1-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-4-nitrophenyl]azepane Traditional Name: 1-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-4-nitro-phenyl]azepane Formula: C17H27N4O4S+ MolecularWeight: 383.48568

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C17H26N4O4S/c1-18-10-12-20(13-11-18)26(24,25)17-14-15(21(22)23)6-7-16(17)19-8-4-2-3-5-9-19/h6-7,14H,2-5,8-13H2,1H3/p+1