2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]-N,N-dimethyl-ethanamide

Systemtic Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]-N,N-dimethyl-ethanamide Openeye Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]-N,N-dimethyl-acetamide CAS Name: 2-[4-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-ium-1-yl]-N,N-dimethylacetamide IUPAC Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-ium-1-yl]-N,N-dimethylacetamide Traditional Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]-N,N-dimethyl-acetamide Formula: C21H34N5O5S+ MolecularWeight: 468.59016

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H33N5O5S/c1-22(2)21(27)17-23-10-7-11-24(15-14-23)19-9-8-18(16-20(19)26(28)29)32(30,31)25-12-5-3-4-6-13-25/h8-9,16H,3-7,10-15,17H2,1-2H3/p+1