2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol

C33H50N2O2 — CID 137119188

IUPAC2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol
SMILESCCC(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)CC)cc(C(C)CC)c2O)c(O)c(C(C)CC)c1
InChIInChI=1S/C33H50N2O2/c1-9-22(5)26-16-28(32(36)30(18-26)24(7)11-3)20-34-14-13-15-35-21-29-17-27(23(6)10-2)19-31(33(29)37)25(8)12-4/h16-25,36-37H,9-15H2,1-8H3/b34-20+,35-21+
InChIKeyXDJCTKIPQSHOHJ-VQGAUUQYSA-N
MW506.78 g/mol
LogP9.08
Rot. Bonds14

About 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol

2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol (PubChem CID 137119188) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol
PubChem CID137119188
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC Name2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol
SMILESCCC(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)CC)cc(C(C)CC)c2O)c(O)c(C(C)CC)c1
InChIInChI=1S/C33H50N2O2/c1-9-22(5)26-16-28(32(36)30(18-26)24(7)11-3)20-34-14-13-15-35-21-29-17-27(23(6)10-2)19-31(33(29)37)25(8)12-4/h16-25,36-37H,9-15H2,1-8H3/b34-20+,35-21+
InChIKeyXDJCTKIPQSHOHJ-VQGAUUQYSA-N
XLogP9.08
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-butan-2-yl-2-[2-[(5-butan-2-yl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-propan-2-ylphenol
CID 137160061
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
CID 137166474
4-butan-2-yl-2-[2-[(5-butan-2-yl-3-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-ethylphenol
CID 137047505
4-butan-2-yl-2-[[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]methyliminomethyl]-6-tert-butylphenol
CID 137091614
4-ethyl-2-[2-[(5-ethyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-propan-2-ylphenol
CID 137117917
2-[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-methyl-4-propan-2-ylphenol
CID 137037419
2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol
CID 137061127
4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol
CID 137035642
cobalt(2+);2-ethyl-6-[2-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-4-propan-2-ylphenol;diacetate
CID 161219706
4-butan-2-yl-2-[[(2S)-2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]propyl]iminomethyl]phenol
CID 136694434
2-ethyl-6-[3-[(3-ethyl-2-hydroxy-5-trimethylsilylphenyl)methylideneamino]propyliminomethyl]-4-trimethylsilylphenol
CID 137143376
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248

Frequently Asked Questions

What is the IUPAC name of 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol?
The IUPAC name of 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol (CID 137119188) is 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol.
What is the SMILES notation for 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol?
The canonical SMILES for 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol is CCC(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)CC)cc(C(C)CC)c2O)c(O)c(C(C)CC)c1.
What is the InChIKey of 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol?
The InChIKey is XDJCTKIPQSHOHJ-VQGAUUQYSA-N. The full InChI is InChI=1S/C33H50N2O2/c1-9-22(5)26-16-28(32(36)30(18-26)24(7)11-3)20-34-14-13-15-35-21-29-17-27(23(6)10-2)19-31(33(29)37)25(8)12-4/h16-25,36-37H,9-15H2,1-8H3/b34-20+,35-21+.
What are the key properties of 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol?
2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol has a molecular weight of 506.78 g/mol, XLogP of 9.08, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol is sourced from PubChem (CID 137119188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).