2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol

C56H96N2O2 — CID 136835691

IUPAC2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(O)c(/C=N/CC/N=C/c2cc(CCCCCCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C56H96N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-41-43-55(59)53(47-51)49-57-45-46-58-50-54-48-52(42-44-56(54)60)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44,47-50,59-60H,3-40,45-46H2,1-2H3/b57-49+,58-50+
InChIKeyALUPSSCPKNDHBA-QQMZYDCSSA-N
MW829.40 g/mol
LogP17.80
Rot. Bonds43

About 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol

2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol (PubChem CID 136835691) has the molecular formula C56H96N2O2 and a molecular weight of 829.40 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
PubChem CID136835691
Molecular FormulaC56H96N2O2
Molecular Weight829.40 g/mol
Exact Mass828.75
IUPAC Name2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(O)c(/C=N/CC/N=C/c2cc(CCCCCCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C56H96N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-41-43-55(59)53(47-51)49-57-45-46-58-50-54-48-52(42-44-56(54)60)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44,47-50,59-60H,3-40,45-46H2,1-2H3/b57-49+,58-50+
InChIKeyALUPSSCPKNDHBA-QQMZYDCSSA-N
XLogP17.80
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.40
LogP ≤ 517.80
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-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
CID 136835607
4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 140600939
2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
CID 140600781
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
CID 136916194
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137122372
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
4-nonyl-2-pentylphenol
CID 86162849
2-methyl-4-octadecylphenol
CID 3022311

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol?
The IUPAC name of 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol (CID 136835691) is 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol.
What is the SMILES notation for 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol?
The canonical SMILES for 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol is CCCCCCCCCCCCCCCCCCCCc1ccc(O)c(/C=N/CC/N=C/c2cc(CCCCCCCCCCCCCCCCCCCC)ccc2O)c1.
What is the InChIKey of 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol?
The InChIKey is ALUPSSCPKNDHBA-QQMZYDCSSA-N. The full InChI is InChI=1S/C56H96N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-41-43-55(59)53(47-51)49-57-45-46-58-50-54-48-52(42-44-56(54)60)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44,47-50,59-60H,3-40,45-46H2,1-2H3/b57-49+,58-50+.
What are the key properties of 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol?
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol has a molecular weight of 829.40 g/mol, XLogP of 17.80, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol is sourced from PubChem (CID 136835691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).