[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide

Systemtic Name: [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide Openeye Name: [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide CAS Name: 9H-xanthene-9-carboxylic acid [1-methyl-1-(3-phenoxypropyl)-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide Traditional Name: 9H-xanthene-9-carboxylic acid [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] ester bromide Formula: C28H30BrNO4 MolecularWeight: 524.4461

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CCCOC5=CC=CC=C5.[Br-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CCCOC5=CC=CC=C5.[Br-]

InChI

InChI=1S/C28H30NO4.BrH/c1-29(17-9-19-31-21-10-3-2-4-11-21)18-16-22(20-29)32-28(30)27-23-12-5-7-14-25(23)33-26-15-8-6-13-24(26)27;/h2-8,10-15,22,27H,9,16-20H2,1H3;1H/q+1;/p-1