5-tert-butyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzene-1,2-diol

Systemtic Name: 5-tert-butyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzene-1,2-diol Openeye Name: 5-tert-butyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzene-1,2-diol CAS Name: 5-tert-butyl-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]benzene-1,2-diol IUPAC Name: 5-tert-butyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzene-1,2-diol Traditional Name: 5-tert-butyl-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]pyrocatechol Formula: C19H27N4O2+ MolecularWeight: 343.44328

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)O)O)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)O)O)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C19H26N4O2/c1-19(2,3)15-11-14(17(25)16(24)12-15)13-22-7-9-23(10-8-22)18-20-5-4-6-21-18/h4-6,11-12,24-25H,7-10,13H2,1-3H3/p+1