2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol

C25H34I2N2O2 — CID 136703027

IUPAC2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol
SMILESCN(CC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(I)cc(I)c1O
InChIInChI=1S/C25H34I2N2O2/c1-24(2,3)18-10-16(22(30)20(12-18)25(4,5)6)14-28-8-9-29(7)15-17-11-19(26)13-21(27)23(17)31/h10-14,30-31H,8-9,15H2,1-7H3/b28-14+
InChIKeyXYCJHXLXZAFDKA-CCVNUDIWSA-N
MW648.37 g/mol
LogP6.45
Rot. Bonds6

About 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol

2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol (PubChem CID 136703027) has the molecular formula C25H34I2N2O2 and a molecular weight of 648.37 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol
PubChem CID136703027
Molecular FormulaC25H34I2N2O2
Molecular Weight648.37 g/mol
Exact Mass648.07
IUPAC Name2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol
SMILESCN(CC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(I)cc(I)c1O
InChIInChI=1S/C25H34I2N2O2/c1-24(2,3)18-10-16(22(30)20(12-18)25(4,5)6)14-28-8-9-29(7)15-17-11-19(26)13-21(27)23(17)31/h10-14,30-31H,8-9,15H2,1-7H3/b28-14+
InChIKeyXYCJHXLXZAFDKA-CCVNUDIWSA-N
XLogP6.45
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.37
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol
CID 137124059
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
CID 136835032
CID 173215314
CID 173215314
2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
CID 136672856
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 139161245
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
CID 173199978
CID 173199978
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol (CID 136703027) is 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol is CN(CC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(I)cc(I)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol?
The InChIKey is XYCJHXLXZAFDKA-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H34I2N2O2/c1-24(2,3)18-10-16(22(30)20(12-18)25(4,5)6)14-28-8-9-29(7)15-17-11-19(26)13-21(27)23(17)31/h10-14,30-31H,8-9,15H2,1-7H3/b28-14+.
What are the key properties of 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol?
2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol has a molecular weight of 648.37 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol is sourced from PubChem (CID 136703027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).