4-[[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)-2-phenylazanyl-1,3-thiazol-3-ium-3-yl]methyl]benzoate

Systemtic Name: 4-[[4-(3,5-ditert-butyl-4-oxidanyl-phenyl)-2-phenylazanyl-1,3-thiazol-3-ium-3-yl]methyl]benzoate Openeye Name: 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxy-phenyl)thiazol-3-ium-3-yl]methyl]benzoate CAS Name: 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiazol-3-iumyl]methyl]benzoate IUPAC Name: 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoate Traditional Name: 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxy-phenyl)thiazol-3-ium-3-yl]methyl]benzoate Formula: C31H34N2O3S MolecularWeight: 514.67826

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CSC(=[N+]2CC3=CC=C(C=C3)C(=O)[O-])NC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CSC(=[N+]2CC3=CC=C(C=C3)C(=O)[O-])NC4=CC=CC=C4

InChI

InChI=1S/C31H34N2O3S/c1-30(2,3)24-16-22(17-25(27(24)34)31(4,5)6)26-19-37-29(32-23-10-8-7-9-11-23)33(26)18-20-12-14-21(15-13-20)28(35)36/h7-17,19H,18H2,1-6H3,(H2,34,35,36)