[1-[3-[4-(hydroxymethyl)phenoxy]propyl]-1-methyl-pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate

Systemtic Name: [1-[3-[4-(hydroxymethyl)phenoxy]propyl]-1-methyl-pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate Openeye Name: [1-[3-[4-(hydroxymethyl)phenoxy]propyl]-1-methyl-pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate CAS Name: 9H-xanthene-9-carboxylic acid [1-[3-[4-(hydroxymethyl)phenoxy]propyl]-1-methyl-3-pyrrolidin-1-iumyl] ester IUPAC Name: [1-[3-[4-(hydroxymethyl)phenoxy]propyl]-1-methylpyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate Traditional Name: 9H-xanthene-9-carboxylic acid [1-methyl-1-[3-(4-methylolphenoxy)propyl]pyrrolidin-1-ium-3-yl] ester Formula: C29H32NO5+ MolecularWeight: 474.56808

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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=C(C=C5)CO

Isomeric SMILES

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

InChI

InChI=1S/C29H32NO5/c1-30(16-6-18-33-22-13-11-21(20-31)12-14-22)17-15-23(19-30)34-29(32)28-24-7-2-4-9-26(24)35-27-10-5-3-8-25(27)28/h2-5,7-14,23,28,31H,6,15-20H2,1H3/q+1