N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide

C33H58N2O2 — CID 136772914

IUPACN-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H58N2O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)35-34-26-27-24-28(32(2,3)4)31(37)29(25-27)33(5,6)7/h24-26,37H,8-23H2,1-7H3,(H,35,36)/b34-26-
InChIKeyLTMONRGEWCBNLW-CLIDGEQKSA-N
MW514.84 g/mol
LogP9.70
Rot. Bonds18

About N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide

N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide (PubChem CID 136772914) has the molecular formula C33H58N2O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide
PubChem CID136772914
Molecular FormulaC33H58N2O2
Molecular Weight514.84 g/mol
Exact Mass514.45
IUPAC NameN-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H58N2O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)35-34-26-27-24-28(32(2,3)4)31(37)29(25-27)33(5,6)7/h24-26,37H,8-23H2,1-7H3,(H,35,36)/b34-26-
InChIKeyLTMONRGEWCBNLW-CLIDGEQKSA-N
XLogP9.70
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide?
The IUPAC name of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide (CID 136772914) is N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide.
What is the SMILES notation for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide?
The canonical SMILES for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide?
The InChIKey is LTMONRGEWCBNLW-CLIDGEQKSA-N. The full InChI is InChI=1S/C33H58N2O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)35-34-26-27-24-28(32(2,3)4)31(37)29(25-27)33(5,6)7/h24-26,37H,8-23H2,1-7H3,(H,35,36)/b34-26-.
What are the key properties of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide?
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide has a molecular weight of 514.84 g/mol, XLogP of 9.70, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]octadecanamide is sourced from PubChem (CID 136772914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).