(4E)-4-[[(4-butyl-3-oxidanyl-phenyl)methylamino]methylidene]-6-iodanyl-isoquinoline-1,3-dione

Systemtic Name: (4E)-4-[[(4-butyl-3-oxidanyl-phenyl)methylamino]methylidene]-6-iodanyl-isoquinoline-1,3-dione Openeye Name: (4E)-4-[[(4-butyl-3-hydroxy-phenyl)methylamino]methylene]-6-iodo-isoquinoline-1,3-dione CAS Name: (4E)-4-[[(4-butyl-3-hydroxyphenyl)methylamino]methylidene]-6-iodoisoquinoline-1,3-dione IUPAC Name: (4E)-4-[[(4-butyl-3-hydroxyphenyl)methylamino]methylidene]-6-iodoisoquinoline-1,3-dione Traditional Name: (4E)-4-[[(4-butyl-3-hydroxy-benzyl)amino]methylene]-6-iodo-isoquinoline-1,3-quinone Formula: C21H21IN2O3 MolecularWeight: 476.30751

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C=C(C=C1)CNC=C2C3=C(C=CC(=C3)I)C(=O)NC2=O)O

Isomeric SMILES

CCCCC1=C(C=C(C=C1)CN/C=C/2\C3=C(C=CC(=C3)I)C(=O)NC2=O)O

InChI

InChI=1S/C21H21IN2O3/c1-2-3-4-14-6-5-13(9-19(14)25)11-23-12-18-17-10-15(22)7-8-16(17)20(26)24-21(18)27/h5-10,12,23,25H,2-4,11H2,1H3,(H,24,26,27)/b18-12+