(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-tert-butyl-4-methyl-phenoxy)propan-2-ol

Systemtic Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-tert-butyl-4-methyl-phenoxy)propan-2-ol Openeye Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-tert-butyl-4-methyl-phenoxy)propan-2-ol CAS Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(2-tert-butyl-4-methylphenoxy)-2-propanol IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol Traditional Name: (2R)-1-(2-tert-butyl-4-methyl-phenoxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C26H37N2O4+ MolecularWeight: 441.58298

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCC(CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)O)C(C)(C)C

Isomeric SMILES

CC1=CC(=C(C=C1)OC[C@@H](CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)O)C(C)(C)C

InChI

InChI=1S/C26H36N2O4/c1-19-5-7-23(22(13-19)26(2,3)4)30-17-21(29)16-28-11-9-27(10-12-28)15-20-6-8-24-25(14-20)32-18-31-24/h5-8,13-14,21,29H,9-12,15-18H2,1-4H3/p+1/t21-/m1/s1