[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-oxidanyl-propyl]-[1-(phenylmethyl)piperidin-1-ium-4-yl]azanium

Systemtic Name: [(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-oxidanyl-propyl]-[1-(phenylmethyl)piperidin-1-ium-4-yl]azanium Openeye Name: (1-benzylpiperidin-1-ium-4-yl)-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-hydroxy-propyl]ammonium CAS Name: [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[1-(phenylmethyl)-4-piperidin-1-iumyl]ammonium IUPAC Name: (1-benzylpiperidin-1-ium-4-yl)-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]azanium Traditional Name: (1-benzylpiperidin-1-ium-4-yl)-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-hydroxy-propyl]ammonium Formula: C26H40N2O2+2 MolecularWeight: 412.608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(C)(C)C)OCC(C[NH2+]C2CC[NH+](CC2)CC3=CC=CC=C3)O

Isomeric SMILES

CC1=C(C=CC(=C1)C(C)(C)C)OC[C@H](C[NH2+]C2CC[NH+](CC2)CC3=CC=CC=C3)O

InChI

InChI=1S/C26H38N2O2/c1-20-16-22(26(2,3)4)10-11-25(20)30-19-24(29)17-27-23-12-14-28(15-13-23)18-21-8-6-5-7-9-21/h5-11,16,23-24,27,29H,12-15,17-19H2,1-4H3/p+2/t24-/m0/s1