4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-ethoxy-phenol

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-ethoxy-phenol Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-ethoxy-phenol CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-2-ethoxyphenol IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-ethoxyphenol Traditional Name: 2-ethoxy-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]phenol Formula: C21H27N2O4+ MolecularWeight: 371.45008

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C21H26N2O4/c1-2-25-20-11-16(3-5-18(20)24)13-22-7-9-23(10-8-22)14-17-4-6-19-21(12-17)27-15-26-19/h3-6,11-12,24H,2,7-10,13-15H2,1H3/p+1