4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2,6-ditert-butyl-phenol

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2,6-ditert-butyl-phenol Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2,6-ditert-butyl-phenol CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-2,6-ditert-butylphenol IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2,6-ditert-butylphenol Traditional Name: 2,6-ditert-butyl-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]phenol Formula: C27H39N2O3+ MolecularWeight: 439.61016

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C27H38N2O3/c1-26(2,3)21-13-20(14-22(25(21)30)27(4,5)6)17-29-11-9-28(10-12-29)16-19-7-8-23-24(15-19)32-18-31-23/h7-8,13-15,30H,9-12,16-18H2,1-6H3/p+1