2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol

C36H42N2O2 — CID 137048789

About 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol

2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol (PubChem CID 137048789) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol.

Molecular Properties

• Compound Name: 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol
• PubChem CID: 137048789
• Molecular Formula: C36H42N2O2
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.32
• IUPAC Name: 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol
• SMILES: Cc1cc(CCC(C)C)cc(/C=N/c2cc3ccccc3cc2/N=C/c2cc(CCC(C)C)cc(C)c2O)c1O
• InChI: InChI=1S/C36H42N2O2/c1-23(2)11-13-27-15-25(5)35(39)31(17-27)21-37-33-19-29-9-7-8-10-30(29)20-34(33)38-22-32-18-28(14-12-24(3)4)16-26(6)36(32)40/h7-10,15-24,39-40H,11-14H2,1-6H3/b37-21+,38-22+
• InChIKey: QBWVGLPQYWYAIJ-DITNJDIQSA-N
• XLogP: 9.55
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	9.55
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-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

The IUPAC name of 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol (CID 137048789) is 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol.

What is the SMILES notation for 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

The canonical SMILES for 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol is Cc1cc(CCC(C)C)cc(/C=N/c2cc3ccccc3cc2/N=C/c2cc(CCC(C)C)cc(C)c2O)c1O.

What is the InChIKey of 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

The InChIKey is QBWVGLPQYWYAIJ-DITNJDIQSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-23(2)11-13-27-15-25(5)35(39)31(17-27)21-37-33-19-29-9-7-8-10-30(29)20-34(33)38-22-32-18-28(14-12-24(3)4)16-26(6)36(32)40/h7-10,15-24,39-40H,11-14H2,1-6H3/b37-21+,38-22+.

What are the key properties of 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol has a molecular weight of 534.74 g/mol, XLogP of 9.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol is sourced from PubChem (CID 137048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).