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

Systemtic Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]azepane Openeye Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]azepane CAS Name: 1-[4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitrophenyl]azepane IUPAC Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]azepane Traditional Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-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=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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