2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol

C28H34N3O2+ — CID 139043422

IUPAC2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol
SMILESC[n+]1ccc(/N=C\c2cccc(C(C)(C)C)c2O)c(/N=C/c2cccc(C(C)(C)C)c2O)c1
InChIInChI=1S/C28H33N3O2/c1-27(2,3)21-12-8-10-19(25(21)32)16-29-23-14-15-31(7)18-24(23)30-17-20-11-9-13-22(26(20)33)28(4,5)6/h8-18H,1-7H3,(H,30,33)/p+1
InChIKeyRAHZQWQAAJPMPG-UHFFFAOYSA-O
MW444.60 g/mol
LogP6.02
Rot. Bonds4

About 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol

2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol (PubChem CID 139043422) has the molecular formula C28H34N3O2+ and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol
PubChem CID139043422
Molecular FormulaC28H34N3O2+
Molecular Weight444.60 g/mol
Exact Mass444.26
IUPAC Name2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol
SMILESC[n+]1ccc(/N=C\c2cccc(C(C)(C)C)c2O)c(/N=C/c2cccc(C(C)(C)C)c2O)c1
InChIInChI=1S/C28H33N3O2/c1-27(2,3)21-12-8-10-19(25(21)32)16-29-23-14-15-31(7)18-24(23)30-17-20-11-9-13-22(26(20)33)28(4,5)6/h8-18H,1-7H3,(H,30,33)/p+1
InChIKeyRAHZQWQAAJPMPG-UHFFFAOYSA-O
XLogP6.02
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
bis(2-tert-butyl-6-(phenyliminomethyl)phenol);carbanide;hafnium
CID 139242538
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,4,6-trimethylphenyl]iminomethyl]phenol
CID 136835974
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322
2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 136635876
2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
CID 175088591
bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium
CID 139252627
bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)
CID 160877005
4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
CID 135405998
2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium
CID 5242456
2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol
CID 153465269

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol (CID 139043422) is 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol is C[n+]1ccc(/N=C\c2cccc(C(C)(C)C)c2O)c(/N=C/c2cccc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol?
The InChIKey is RAHZQWQAAJPMPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33N3O2/c1-27(2,3)21-12-8-10-19(25(21)32)16-29-23-14-15-31(7)18-24(23)30-17-20-11-9-13-22(26(20)33)28(4,5)6/h8-18H,1-7H3,(H,30,33)/p+1.
What are the key properties of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol?
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol has a molecular weight of 444.60 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol is sourced from PubChem (CID 139043422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).