methyl (2S)-2-[[1-[(5-bromanyl-3-methoxy-2-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate

Systemtic Name: methyl (2S)-2-[[1-[(5-bromanyl-3-methoxy-2-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate Openeye Name: methyl (2S)-2-[[1-[(5-bromo-2-hydroxy-3-methoxy-phenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetate CAS Name: (2S)-2-[[[1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]-4-piperidin-1-iumyl]-oxomethyl]amino]-2-phenylacetic acid methyl ester IUPAC Name: methyl (2S)-2-[[1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenylacetate Traditional Name: (2S)-2-[[1-(5-bromo-2-hydroxy-3-methoxy-benzyl)piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetic acid methyl ester Formula: C23H28BrN2O5+ MolecularWeight: 492.38282

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)Br)C[NH+]2CCC(CC2)C(=O)NC(C3=CC=CC=C3)C(=O)OC)O

Isomeric SMILES

COC1=C(C(=CC(=C1)Br)C[NH+]2CCC(CC2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)OC)O

InChI

InChI=1S/C23H27BrN2O5/c1-30-19-13-18(24)12-17(21(19)27)14-26-10-8-16(9-11-26)22(28)25-20(23(29)31-2)15-6-4-3-5-7-15/h3-7,12-13,16,20,27H,8-11,14H2,1-2H3,(H,25,28)/p+1/t20-/m0/s1