1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-nitro-phenyl]sulfonylazepane

Systemtic Name: 1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-(4-ethyl-1-piperazin-4-iumyl)-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-nitro-phenyl]sulfonylazepane Formula: C18H29N4O4S+ MolecularWeight: 397.51226

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H28N4O4S/c1-2-19-11-13-20(14-12-19)17-8-7-16(15-18(17)22(23)24)27(25,26)21-9-5-3-4-6-10-21/h7-8,15H,2-6,9-14H2,1H3/p+1