[(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ium-1-yl-propan-2-yl] 3,4,5-trimethoxybenzoate

Systemtic Name: [(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ium-1-yl-propan-2-yl] 3,4,5-trimethoxybenzoate Openeye Name: [(1S)-1-[(4-tert-butylphenoxy)methyl]-2-piperidin-1-ium-1-yl-ethyl] 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid [(2S)-1-(4-tert-butylphenoxy)-3-(1-piperidin-1-iumyl)propan-2-yl] ester IUPAC Name: [(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid [(1S)-1-[(4-tert-butylphenoxy)methyl]-2-piperidin-1-ium-1-yl-ethyl] ester Formula: C28H40NO6+ MolecularWeight: 486.6203

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OCC(C[NH+]2CCCCC2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCCCC2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C28H39NO6/c1-28(2,3)21-10-12-22(13-11-21)34-19-23(18-29-14-8-7-9-15-29)35-27(30)20-16-24(31-4)26(33-6)25(17-20)32-5/h10-13,16-17,23H,7-9,14-15,18-19H2,1-6H3/p+1/t23-/m0/s1