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

Systemtic Name: [(3S)-1-methyl-1-phenethyl-pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide Openeye Name: [(3S)-1-methyl-1-phenethyl-pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide CAS Name: 9H-xanthene-9-carboxylic acid [(3S)-1-methyl-1-phenethyl-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [(3S)-1-methyl-1-phenethylpyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate bromide Traditional Name: 9H-xanthene-9-carboxylic acid [(3S)-1-methyl-1-phenethyl-pyrrolidin-1-ium-3-yl] ester bromide Formula: C27H28BrNO3 MolecularWeight: 494.42012

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CCC5=CC=CC=C5.[Br-]

Isomeric SMILES

C[N+]1(CC[C@@H](C1)OC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CCC5=CC=CC=C5.[Br-]

InChI

InChI=1S/C27H28NO3.BrH/c1-28(17-15-20-9-3-2-4-10-20)18-16-21(19-28)30-27(29)26-22-11-5-7-13-24(22)31-25-14-8-6-12-23(25)26;/h2-14,21,26H,15-19H2,1H3;1H/q+1;/p-1/t21-,28?;/m0./s1