2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol

C25H38N2O3 — CID 135982206

IUPAC2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/C2CCCCC2)c(O)c(C2CCCCCCCCCCC2)c1
InChIInChI=1S/C25H38N2O3/c28-25-21(19-26-22-15-11-8-12-16-22)17-23(27(29)30)18-24(25)20-13-9-6-4-2-1-3-5-7-10-14-20/h17-20,22,28H,1-16H2/b26-19+
InChIKeyWPZSAALOLMPRTG-LGUFXXKBSA-N
MW414.59 g/mol
LogP7.44
Rot. Bonds4

About 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol

2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol (PubChem CID 135982206) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol
PubChem CID135982206
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/C2CCCCC2)c(O)c(C2CCCCCCCCCCC2)c1
InChIInChI=1S/C25H38N2O3/c28-25-21(19-26-22-15-11-8-12-16-22)17-23(27(29)30)18-24(25)20-13-9-6-4-2-1-3-5-7-10-14-20/h17-20,22,28H,1-16H2/b26-19+
InChIKeyWPZSAALOLMPRTG-LGUFXXKBSA-N
XLogP7.44
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol?
The IUPAC name of 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol (CID 135982206) is 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol is O=[N+]([O-])c1cc(/C=N/C2CCCCC2)c(O)c(C2CCCCCCCCCCC2)c1.
What is the InChIKey of 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol?
The InChIKey is WPZSAALOLMPRTG-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H38N2O3/c28-25-21(19-26-22-15-11-8-12-16-22)17-23(27(29)30)18-24(25)20-13-9-6-4-2-1-3-5-7-10-14-20/h17-20,22,28H,1-16H2/b26-19+.
What are the key properties of 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol?
2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol has a molecular weight of 414.59 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclododecyl-6-(cyclohexyliminomethyl)-4-nitrophenol is sourced from PubChem (CID 135982206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).