methyl 4-[[1-(2-oxidanyl-3-phenylmethoxy-propyl)piperidin-1-ium-1-yl]methyl]benzoate bromide

Systemtic Name: methyl 4-[[1-(2-oxidanyl-3-phenylmethoxy-propyl)piperidin-1-ium-1-yl]methyl]benzoate bromide Openeye Name: methyl 4-[[1-(3-benzyloxy-2-hydroxy-propyl)piperidin-1-ium-1-yl]methyl]benzoate bromide CAS Name: 4-[[1-(2-hydroxy-3-phenylmethoxypropyl)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 4-[[1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-1-ium-1-yl]methyl]benzoate bromide Traditional Name: 4-[[1-(3-benzoxy-2-hydroxy-propyl)piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester bromide Formula: C24H32BrNO4 MolecularWeight: 478.41918

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[N+]2(CCCCC2)CC(COCC3=CC=CC=C3)O.[Br-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[N+]2(CCCCC2)CC(COCC3=CC=CC=C3)O.[Br-]

InChI

InChI=1S/C24H32NO4.BrH/c1-28-24(27)22-12-10-20(11-13-22)16-25(14-6-3-7-15-25)17-23(26)19-29-18-21-8-4-2-5-9-21;/h2,4-5,8-13,23,26H,3,6-7,14-19H2,1H3;1H/q+1;/p-1