2-[[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Systemtic Name: 2-[[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Openeye Name: 2-[[4-(3,5-ditert-butyl-4-hydroxy-benzoyl)piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one CAS Name: 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethyl]-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one IUPAC Name: 2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Traditional Name: 2-[[4-(3,5-ditert-butyl-4-hydroxy-benzoyl)piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Formula: C28H37N4O3+ MolecularWeight: 477.61838

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)N2CC[NH+](CC2)CC3=NC(=O)C4=CC=CC=C4N3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)N2CC[NH+](CC2)CC3=NC(=O)C4=CC=CC=C4N3

InChI

InChI=1S/C28H36N4O3/c1-27(2,3)20-15-18(16-21(24(20)33)28(4,5)6)26(35)32-13-11-31(12-14-32)17-23-29-22-10-8-7-9-19(22)25(34)30-23/h7-10,15-16,33H,11-14,17H2,1-6H3,(H,29,30,34)/p+1