4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate

C35H48CoN2O6 — CID 161188218

About 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate

4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate (PubChem CID 161188218) has the molecular formula C35H48CoN2O6 and a molecular weight of 651.71 g/mol. Its IUPAC name is 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate.

Molecular Properties

• Compound Name: 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate
• PubChem CID: 161188218
• Molecular Formula: C35H48CoN2O6
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.28
• IUPAC Name: 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CCCCc1cc(C)c(O)c(/C=N/C2CC3CCC2(/N=C/c2cc(CCCC)cc(C)c2O)C3)c1.[Co+2]
• InChI: InChI=1S/C31H42N2O2.2C2H4O2.Co/c1-5-7-9-23-13-21(3)29(34)26(15-23)19-32-28-17-25-11-12-31(28,18-25)33-20-27-16-24(10-8-6-2)14-22(4)30(27)35;2*1-2(3)4;/h13-16,19-20,25,28,34-35H,5-12,17-18H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b32-19+,33-20+
• InChIKey: GPCBFGNFWOXJNV-MWXPMGFNSA-L
• XLogP: 4.76
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

The IUPAC name of 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate (CID 161188218) is 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate.

What is the SMILES notation for 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

The canonical SMILES for 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate is CC(=O)[O-].CC(=O)[O-].CCCCc1cc(C)c(O)c(/C=N/C2CC3CCC2(/N=C/c2cc(CCCC)cc(C)c2O)C3)c1.[Co+2].

What is the InChIKey of 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

The InChIKey is GPCBFGNFWOXJNV-MWXPMGFNSA-L. The full InChI is InChI=1S/C31H42N2O2.2C2H4O2.Co/c1-5-7-9-23-13-21(3)29(34)26(15-23)19-32-28-17-25-11-12-31(28,18-25)33-20-27-16-24(10-8-6-2)14-22(4)30(27)35;2*1-2(3)4;/h13-16,19-20,25,28,34-35H,5-12,17-18H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b32-19+,33-20+;;;.

What are the key properties of 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate has a molecular weight of 651.71 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-2-[[1-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate is sourced from PubChem (CID 161188218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).