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

C36H57N3O2 — CID 136835563

IUPAC2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CCCNCCC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H57N3O2/c1-33(2,3)27-19-25(31(40)29(21-27)35(7,8)9)23-38-17-13-15-37-16-14-18-39-24-26-20-28(34(4,5)6)22-30(32(26)41)36(10,11)12/h19-24,37,40-41H,13-18H2,1-12H3/b38-23+,39-24+
InChIKeyJHKDNZCGQXLQBE-JMJMRPKZSA-N
MW563.87 g/mol
LogP8.20
Rot. Bonds10

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

2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol (PubChem CID 136835563) has the molecular formula C36H57N3O2 and a molecular weight of 563.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
PubChem CID136835563
Molecular FormulaC36H57N3O2
Molecular Weight563.87 g/mol
Exact Mass563.45
IUPAC Name2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CCCNCCC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H57N3O2/c1-33(2,3)27-19-25(31(40)29(21-27)35(7,8)9)23-38-17-13-15-37-16-14-18-39-24-26-20-28(34(4,5)6)22-30(32(26)41)36(10,11)12/h19-24,37,40-41H,13-18H2,1-12H3/b38-23+,39-24+
InChIKeyJHKDNZCGQXLQBE-JMJMRPKZSA-N
XLogP8.20
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 58.20
H-Bond Donors ≤ 53
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]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
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
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
CID 137166474
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
2,4-ditert-butyl-6-[(E)-2-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 135440193

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol (CID 136835563) is 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol is CC(C)(C)c1cc(/C=N/CCCNCCC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol?
The InChIKey is JHKDNZCGQXLQBE-JMJMRPKZSA-N. The full InChI is InChI=1S/C36H57N3O2/c1-33(2,3)27-19-25(31(40)29(21-27)35(7,8)9)23-38-17-13-15-37-16-14-18-39-24-26-20-28(34(4,5)6)22-30(32(26)41)36(10,11)12/h19-24,37,40-41H,13-18H2,1-12H3/b38-23+,39-24+.
What are the key properties of 2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol?
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol has a molecular weight of 563.87 g/mol, XLogP of 8.20, 10 rotatable bonds, 3 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]propylamino]propyliminomethyl]phenol is sourced from PubChem (CID 136835563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).