1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one dibromide hydrate

Systemtic Name: 1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one dibromide hydrate Openeye Name: 1-methyl-4-phenyl-quinuclidin-1-ium-3-one dibromide hydrate CAS Name: 1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one dibromide hydrate IUPAC Name: 1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one dibromide hydrate Traditional Name: 1-methyl-4-phenyl-quinuclidin-1-ium-3-one dibromide hydrate Formula: C28H38Br2N2O3 MolecularWeight: 610.42092

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.O.[Br-].[Br-]

Isomeric SMILES

C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.O.[Br-].[Br-]

InChI

InChI=1S/2C14H18NO.2BrH.H2O/c2*1-15-9-7-14(8-10-15,13(16)11-15)12-5-3-2-4-6-12;;;/h2*2-6H,7-11H2,1H3;2*1H;1H2/q2*+1;;;/p-2