methyl 5-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[(2S)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H26NO4+ MolecularWeight: 344.42474

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC3=CC=C(O3)C(=O)OC

Isomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CCCCC[NH+]2CC3=CC=C(O3)C(=O)OC

InChI

InChI=1S/C20H25NO4/c1-23-16-9-7-15(8-10-16)18-6-4-3-5-13-21(18)14-17-11-12-19(25-17)20(22)24-2/h7-12,18H,3-6,13-14H2,1-2H3/p+1/t18-/m0/s1