2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol

C37H59N3O2 — CID 136790281

IUPAC2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
SMILESCN(CCC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CCC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H59N3O2/c1-34(2,3)28-20-26(32(41)30(22-28)36(7,8)9)24-38-16-14-18-40(13)19-15-17-39-25-27-21-29(35(4,5)6)23-31(33(27)42)37(10,11)12/h20-25,41-42H,14-19H2,1-13H3/b38-24+,39-25+
InChIKeyHPKFNHRQBAVVMC-JILWXUFLSA-N
MW577.90 g/mol
LogP8.54
Rot. Bonds10

About 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol

2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol (PubChem CID 136790281) has the molecular formula C37H59N3O2 and a molecular weight of 577.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
PubChem CID136790281
Molecular FormulaC37H59N3O2
Molecular Weight577.90 g/mol
Exact Mass577.46
IUPAC Name2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
SMILESCN(CCC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CCC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H59N3O2/c1-34(2,3)28-20-26(32(41)30(22-28)36(7,8)9)24-38-16-14-18-40(13)19-15-17-39-25-27-21-29(35(4,5)6)23-31(33(27)42)37(10,11)12/h20-25,41-42H,14-19H2,1-13H3/b38-24+,39-25+
InChIKeyHPKFNHRQBAVVMC-JILWXUFLSA-N
XLogP8.54
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 173215314
CID 173215314
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
2,4-ditert-butyl-6-[2-[(2-hydroxy-3,5-diiodophenyl)methyl-methylamino]ethyliminomethyl]phenol
CID 136703027
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
2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol
CID 137124059
CID 173199978
CID 173199978
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
CID 136835032
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
CID 137166474

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol (CID 136790281) is 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol is CN(CCC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CCC/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
The InChIKey is HPKFNHRQBAVVMC-JILWXUFLSA-N. The full InChI is InChI=1S/C37H59N3O2/c1-34(2,3)28-20-26(32(41)30(22-28)36(7,8)9)24-38-16-14-18-40(13)19-15-17-39-25-27-21-29(35(4,5)6)23-31(33(27)42)37(10,11)12/h20-25,41-42H,14-19H2,1-13H3/b38-24+,39-25+.
What are the key properties of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol has a molecular weight of 577.90 g/mol, XLogP of 8.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol is sourced from PubChem (CID 136790281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).