[4-[bis(2-oxidanyl-3-oxidanylidene-5-propan-2-yl-cyclohepta-1,4,6-trien-1-yl)methyl]phenyl]-trimethyl-azanium iodide

Systemtic Name: [4-[bis(2-oxidanyl-3-oxidanylidene-5-propan-2-yl-cyclohepta-1,4,6-trien-1-yl)methyl]phenyl]-trimethyl-azanium iodide Openeye Name: [4-[bis(2-hydroxy-5-isopropyl-3-oxo-cyclohepta-1,4,6-trien-1-yl)methyl]phenyl]-trimethyl-ammonium iodide CAS Name: [4-[bis(2-hydroxy-3-oxo-5-propan-2-yl-1-cyclohepta-1,4,6-trienyl)methyl]phenyl]-trimethylammonium iodide IUPAC Name: [4-[bis(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]phenyl]-trimethylazanium iodide Traditional Name: [4-[bis(2-hydroxy-5-isopropyl-3-keto-cyclohepta-1,4,6-trien-1-yl)methyl]phenyl]-trimethyl-ammonium iodide Formula: C30H36INO4 MolecularWeight: 601.51561

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=O)C(=C(C=C1)C(C2=CC=C(C=C2)[N+](C)(C)C)C3=C(C(=O)C=C(C=C3)C(C)C)O)O.[I-]

Isomeric SMILES

CC(C)C1=CC(=O)C(=C(C=C1)C(C2=CC=C(C=C2)[N+](C)(C)C)C3=C(C(=O)C=C(C=C3)C(C)C)O)O.[I-]

InChI

InChI=1S/C30H35NO4.HI/c1-18(2)21-10-14-24(29(34)26(32)16-21)28(20-8-12-23(13-9-20)31(5,6)7)25-15-11-22(19(3)4)17-27(33)30(25)35;/h8-19,28H,1-7H3,(H-,32,33,34,35);1H