8-(4-phenylmethoxyphenoxy)octyl 2-(1-methylpiperidin-1-ium-1-yl)-3-phenyl-propanoate

Systemtic Name: 8-(4-phenylmethoxyphenoxy)octyl 2-(1-methylpiperidin-1-ium-1-yl)-3-phenyl-propanoate Openeye Name: 8-(4-benzyloxyphenoxy)octyl 2-(1-methylpiperidin-1-ium-1-yl)-3-phenyl-propanoate CAS Name: 2-(1-methyl-1-piperidin-1-iumyl)-3-phenylpropanoic acid 8-(4-phenylmethoxyphenoxy)octyl ester IUPAC Name: 8-(4-phenylmethoxyphenoxy)octyl 2-(1-methylpiperidin-1-ium-1-yl)-3-phenylpropanoate Traditional Name: 2-(1-methylpiperidin-1-ium-1-yl)-3-phenyl-propionic acid 8-(4-benzoxyphenoxy)octyl ester Formula: C36H48NO4+ MolecularWeight: 558.77062

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC1)C(CC2=CC=CC=C2)C(=O)OCCCCCCCCOC3=CC=C(C=C3)OCC4=CC=CC=C4

Isomeric SMILES

C[N+]1(CCCCC1)C(CC2=CC=CC=C2)C(=O)OCCCCCCCCOC3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C36H48NO4/c1-37(25-13-8-14-26-37)35(29-31-17-9-6-10-18-31)36(38)40-28-16-5-3-2-4-15-27-39-33-21-23-34(24-22-33)41-30-32-19-11-7-12-20-32/h6-7,9-12,17-24,35H,2-5,8,13-16,25-30H2,1H3/q+1