1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 9H-xanthene-9-carboxylate; bromide

Systemtic Name: 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 9H-xanthene-9-carboxylate; bromide Openeye Name: 1-methylquinuclidin-1-ium-3-ol; 9H-xanthene-9-carboxylate; bromide CAS Name: 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 9H-xanthene-9-carboxylate; bromide IUPAC Name: 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 9H-xanthene-9-carboxylate; bromide Traditional Name: 1-methylquinuclidin-1-ium-3-ol; 9H-xanthene-9-carboxylate; bromide Formula: C22H25BrNO4- MolecularWeight: 447.3422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]12CCC(CC1)C(C2)O.C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].[Br-]

Isomeric SMILES

C[N+]12CCC(CC1)C(C2)O.C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].[Br-]

InChI

InChI=1S/C14H10O3.C8H16NO.BrH/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;1-9-4-2-7(3-5-9)8(10)6-9;/h1-8,13H,(H,15,16);7-8,10H,2-6H2,1H3;1H/q;+1;/p-2