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

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-ethylphenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-ethylphenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(4-ethylphenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-ethylphenoxy)propan-2-ol Traditional Name: (2S)-1-(4-ethylphenoxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C23H31N2O4+ MolecularWeight: 399.50324

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

CCC1=CC=C(C=C1)OC[C@H](CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C23H30N2O4/c1-2-18-3-6-21(7-4-18)27-16-20(26)15-25-11-9-24(10-12-25)14-19-5-8-22-23(13-19)29-17-28-22/h3-8,13,20,26H,2,9-12,14-17H2,1H3/p+1/t20-/m0/s1