(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenoxy)propan-2-ol

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(4-methylphenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenoxy)propan-2-ol Traditional Name: (2S)-1-(4-methylphenoxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C22H29N2O4+ MolecularWeight: 385.47666

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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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O4/c1-17-2-5-20(6-3-17)26-15-19(25)14-24-10-8-23(9-11-24)13-18-4-7-21-22(12-18)28-16-27-21/h2-7,12,19,25H,8-11,13-16H2,1H3/p+1/t19-/m0/s1