2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol

C35H50N2O2 — CID 137076418

About 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol

2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol (PubChem CID 137076418) has the molecular formula C35H50N2O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol
• PubChem CID: 137076418
• Molecular Formula: C35H50N2O2
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.39
• IUPAC Name: 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol
• SMILES: CCCc1cc(/C=N\C23CCC(CC2/N=C/c2cc(CCC)cc(C(C)(C)C)c2O)C3)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C35H50N2O2/c1-9-11-23-15-26(31(38)28(17-23)33(3,4)5)21-36-30-19-25-13-14-35(30,20-25)37-22-27-16-24(12-10-2)18-29(32(27)39)34(6,7)8/h15-18,21-22,25,30,38-39H,9-14,19-20H2,1-8H3/b36-21+,37-22-
• InChIKey: AESIZJZOJBINOM-NWSQFBHNSA-N
• XLogP: 8.45
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol?

The IUPAC name of 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol (CID 137076418) is 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol?

The canonical SMILES for 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol is CCCc1cc(/C=N\C23CCC(CC2/N=C/c2cc(CCC)cc(C(C)(C)C)c2O)C3)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol?

The InChIKey is AESIZJZOJBINOM-NWSQFBHNSA-N. The full InChI is InChI=1S/C35H50N2O2/c1-9-11-23-15-26(31(38)28(17-23)33(3,4)5)21-36-30-19-25-13-14-35(30,20-25)37-22-27-16-24(12-10-2)18-29(32(27)39)34(6,7)8/h15-18,21-22,25,30,38-39H,9-14,19-20H2,1-8H3/b36-21+,37-22-.

What are the key properties of 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol?

2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol has a molecular weight of 530.80 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol is sourced from PubChem (CID 137076418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).