methyl-octyl-propyl-sulfanium; 5-nitro-3-azabicyclo[2.2.2]octa-1(6),4,7-trien-2-one; bromide

Systemtic Name: methyl-octyl-propyl-sulfanium; 5-nitro-3-azabicyclo[2.2.2]octa-1(6),4,7-trien-2-one; bromide Openeye Name: methyl-octyl-propyl-sulfonium; 5-nitro-3-azabicyclo[2.2.2]octa-1(6),4,7-trien-2-one; bromide CAS Name: methyl-octyl-propylsulfonium; 5-nitro-3-azabicyclo[2.2.2]octa-1(6),4,7-trien-2-one; bromide IUPAC Name: methyl-octyl-propylsulfanium; 5-nitro-3-azabicyclo[2.2.2]octa-1(6),4,7-trien-2-one; bromide Traditional Name: methyl-octyl-propyl-sulfonium; 5-nitro-3-azabicyclo[2.2.2]octa-1(6),4,7-trien-2-one; bromide Formula: C19H31BrN2O3S MolecularWeight: 447.43004

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[S+](C)CCC.C1=CC2=C(C=C1C(=O)N2)[N+](=O)[O-].[Br-]

Isomeric SMILES

CCCCCCCC[S+](C)CCC.C1=CC2=C(C=C1C(=O)N2)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C12H27S.C7H4N2O3.BrH/c1-4-6-7-8-9-10-12-13(3)11-5-2;10-7-4-1-2-5(8-7)6(3-4)9(11)12;/h4-12H2,1-3H3;1-3H,(H,8,10);1H/q+1;;/p-1