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

Systemtic Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]azocane Openeye Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]azocane CAS Name: 1-[4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitrophenyl]azocane IUPAC Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]azocane Traditional Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]azocane Formula: C18H29N4O4S+ MolecularWeight: 397.51226

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCCCCC3)[N+](=O)[O-]

InChI

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