[1-methyl-1-[3-(2-methylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide

Systemtic Name: [1-methyl-1-[3-(2-methylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide Openeye Name: [1-methyl-1-[3-(2-methylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide CAS Name: 9H-xanthene-9-carboxylic acid [1-methyl-1-[3-(2-methylphenoxy)propyl]-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [1-methyl-1-[3-(2-methylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide Traditional Name: 9H-xanthene-9-carboxylic acid [1-methyl-1-[3-(2-methylphenoxy)propyl]pyrrolidin-1-ium-3-yl] ester bromide Formula: C29H32BrNO4 MolecularWeight: 538.47268

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCCC[N+]2(CCC(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35)C.[Br-]

Isomeric SMILES

CC1=CC=CC=C1OCCC[N+]2(CCC(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35)C.[Br-]

InChI

InChI=1S/C29H32NO4.BrH/c1-21-10-3-6-13-25(21)32-19-9-17-30(2)18-16-22(20-30)33-29(31)28-23-11-4-7-14-26(23)34-27-15-8-5-12-24(27)28;/h3-8,10-15,22,28H,9,16-20H2,1-2H3;1H/q+1;/p-1