1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonyl-phenyl)-1,4-diazepan-1-ium

Systemtic Name: 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonyl-phenyl)-1,4-diazepan-1-ium Openeye Name: 1-methyl-4-[2-nitro-4-(1-piperidylsulfonyl)phenyl]-1,4-diazepan-1-ium CAS Name: 1-methyl-4-[2-nitro-4-(1-piperidinylsulfonyl)phenyl]-1,4-diazepan-1-ium IUPAC Name: 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepan-1-ium Traditional Name: 1-methyl-4-(2-nitro-4-piperidinosulfonyl-phenyl)-1,4-diazepan-1-ium Formula: C17H27N4O4S+ MolecularWeight: 383.48568

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)[N+](=O)[O-]

InChI

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