2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol

C56H96N2O4 — CID 136723269

IUPAC2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
SMILESCCCCCCCCCCCCCCCCCCCCOc1ccc(O)c(/C=N/CC/N=C/c2cc(OCCCCCCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C56H96N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-61-53-39-41-55(59)51(47-53)49-57-43-44-58-50-52-48-54(40-42-56(52)60)62-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,47-50,59-60H,3-38,43-46H2,1-2H3/b57-49+,58-50+
InChIKeyXZTYIIXMNYCNBF-QQMZYDCSSA-N
MW861.39 g/mol
LogP17.48
Rot. Bonds45

About 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol

2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol (PubChem CID 136723269) has the molecular formula C56H96N2O4 and a molecular weight of 861.39 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
PubChem CID136723269
Molecular FormulaC56H96N2O4
Molecular Weight861.39 g/mol
Exact Mass860.74
IUPAC Name2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
SMILESCCCCCCCCCCCCCCCCCCCCOc1ccc(O)c(/C=N/CC/N=C/c2cc(OCCCCCCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C56H96N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-61-53-39-41-55(59)51(47-53)49-57-43-44-58-50-52-48-54(40-42-56(52)60)62-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,47-50,59-60H,3-38,43-46H2,1-2H3/b57-49+,58-50+
InChIKeyXZTYIIXMNYCNBF-QQMZYDCSSA-N
XLogP17.48
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.39
LogP ≤ 517.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
CID 136671644
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
CID 136857743
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
5-hexoxy-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 136808055
5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol?
The IUPAC name of 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol (CID 136723269) is 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol.
What is the SMILES notation for 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol?
The canonical SMILES for 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol is CCCCCCCCCCCCCCCCCCCCOc1ccc(O)c(/C=N/CC/N=C/c2cc(OCCCCCCCCCCCCCCCCCCCC)ccc2O)c1.
What is the InChIKey of 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol?
The InChIKey is XZTYIIXMNYCNBF-QQMZYDCSSA-N. The full InChI is InChI=1S/C56H96N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-61-53-39-41-55(59)51(47-53)49-57-43-44-58-50-52-48-54(40-42-56(52)60)62-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,47-50,59-60H,3-38,43-46H2,1-2H3/b57-49+,58-50+.
What are the key properties of 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol?
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol has a molecular weight of 861.39 g/mol, XLogP of 17.48, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol is sourced from PubChem (CID 136723269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).