1-(2-methoxy-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium

Systemtic Name: 1-(2-methoxy-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium Openeye Name: 1-(2-methoxy-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium CAS Name: 1-(2-methoxy-5-nitrophenyl)sulfonyl-1,4-diazepan-4-ium IUPAC Name: 1-(2-methoxy-5-nitrophenyl)sulfonyl-1,4-diazepan-4-ium Traditional Name: 1-(2-methoxy-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium Formula: C12H18N3O5S+ MolecularWeight: 316.35342

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC[NH2+]CC2

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC[NH2+]CC2

InChI

InChI=1S/C12H17N3O5S/c1-20-11-4-3-10(15(16)17)9-12(11)21(18,19)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3/p+1