4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol

C30H42N2O2 — CID 137081890

About 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol

4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol (PubChem CID 137081890) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
• PubChem CID: 137081890
• Molecular Formula: C30H42N2O2
• Molecular Weight: 462.68 g/mol
• Exact Mass: 462.32
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
• SMILES: CC(C)(C)Cc1ccc(O)c(/C=N/C2CCCCC2/N=C/c2cc(CC(C)(C)C)ccc2O)c1
• InChI: InChI=1S/C30H42N2O2/c1-29(2,3)17-21-11-13-27(33)23(15-21)19-31-25-9-7-8-10-26(25)32-20-24-16-22(12-14-28(24)34)18-30(4,5)6/h11-16,19-20,25-26,33-34H,7-10,17-18H2,1-6H3/b31-19+,32-20+
• InChIKey: XTDUOMINALYWEH-GKTLAHRSSA-N
• XLogP: 7.12
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.68
LogP ≤ 5	7.12
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 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol (CID 137081890) is 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol is CC(C)(C)Cc1ccc(O)c(/C=N/C2CCCCC2/N=C/c2cc(CC(C)(C)C)ccc2O)c1.

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?

The InChIKey is XTDUOMINALYWEH-GKTLAHRSSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-29(2,3)17-21-11-13-27(33)23(15-21)19-31-25-9-7-8-10-26(25)32-20-24-16-22(12-14-28(24)34)18-30(4,5)6/h11-16,19-20,25-26,33-34H,7-10,17-18H2,1-6H3/b31-19+,32-20+.

What are the key properties of 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?

4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol has a molecular weight of 462.68 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 137081890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).