phenethyl 2-methyl-4-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-5-oxidanyl-1-benzofuran-3-carboxylate

Systemtic Name: phenethyl 2-methyl-4-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-5-oxidanyl-1-benzofuran-3-carboxylate Openeye Name: phenethyl 5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]benzofuran-3-carboxylate CAS Name: 5-hydroxy-2-methyl-4-[[(2S)-2-methyl-1-piperidin-1-iumyl]methyl]-3-benzofurancarboxylic acid phenethyl ester IUPAC Name: phenethyl 5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-carboxylate Traditional Name: 5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]benzofuran-3-carboxylic acid phenethyl ester Formula: C25H30NO4+ MolecularWeight: 408.51

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=C(C=CC3=C2C(=C(O3)C)C(=O)OCCC4=CC=CC=C4)O

Isomeric SMILES

C[C@H]1CCCC[NH+]1CC2=C(C=CC3=C2C(=C(O3)C)C(=O)OCCC4=CC=CC=C4)O

InChI

InChI=1S/C25H29NO4/c1-17-8-6-7-14-26(17)16-20-21(27)11-12-22-24(20)23(18(2)30-22)25(28)29-15-13-19-9-4-3-5-10-19/h3-5,9-12,17,27H,6-8,13-16H2,1-2H3/p+1/t17-/m0/s1