2-[2-[3,5-bis(bromanyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]ethanoyl-ditert-butyl-azaniumyl]pentanedioate

Systemtic Name: 2-[2-[3,5-bis(bromanyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]ethanoyl-ditert-butyl-azaniumyl]pentanedioate Openeye Name: 2-[ditert-butyl-[2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetyl]ammonio]pentanedioate CAS Name: 2-[ditert-butyl-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-1-oxoethyl]ammonio]pentanedioate IUPAC Name: 2-[ditert-butyl-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]azaniumyl]pentanedioate Traditional Name: 2-[ditert-butyl-[2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetyl]ammonio]glutarate Formula: C30H38Br2NO7- MolecularWeight: 684.43322

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)CC(=O)[N+](C(CCC(=O)[O-])C(=O)[O-])(C(C)(C)C)C(C)(C)C)Br)O

Isomeric SMILES

CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)CC(=O)[N+](C(CCC(=O)[O-])C(=O)[O-])(C(C)(C)C)C(C)(C)C)Br)O

InChI

InChI=1S/C30H39Br2NO7/c1-17(2)20-16-19(9-11-24(20)34)40-27-21(31)13-18(14-22(27)32)15-25(35)33(29(3,4)5,30(6,7)8)23(28(38)39)10-12-26(36)37/h9,11,13-14,16-17,23H,10,12,15H2,1-8H3,(H2-,34,36,37,38,39)/p-1