4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate

C34H48CoN2O6 — CID 173034012

About 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate

4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate (PubChem CID 173034012) has the molecular formula C34H48CoN2O6 and a molecular weight of 639.70 g/mol. Its IUPAC name is 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate
• PubChem CID: 173034012
• Molecular Formula: C34H48CoN2O6
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.28
• IUPAC Name: 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CCC(C)c1cc(C)c(O)c(/C=N/C2CCCC(/N=C/c3cc(C(C)CC)cc(C)c3O)C2)c1.[Co+2]
• InChI: InChI=1S/C30H42N2O2.2C2H4O2.Co/c1-7-19(3)23-12-21(5)29(33)25(14-23)17-31-27-10-9-11-28(16-27)32-18-26-15-24(20(4)8-2)13-22(6)30(26)34;2*1-2(3)4;/h12-15,17-20,27-28,33-34H,7-11,16H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b31-17+,32-18+
• InChIKey: JISJDPXANGVKSV-NJXBUWOVSA-L
• XLogP: 5.10
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	5.10
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-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

The IUPAC name of 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate (CID 173034012) is 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate.

What is the SMILES notation for 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

The canonical SMILES for 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate is CC(=O)[O-].CC(=O)[O-].CCC(C)c1cc(C)c(O)c(/C=N/C2CCCC(/N=C/c3cc(C(C)CC)cc(C)c3O)C2)c1.[Co+2].

What is the InChIKey of 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

The InChIKey is JISJDPXANGVKSV-NJXBUWOVSA-L. The full InChI is InChI=1S/C30H42N2O2.2C2H4O2.Co/c1-7-19(3)23-12-21(5)29(33)25(14-23)17-31-27-10-9-11-28(16-27)32-18-26-15-24(20(4)8-2)13-22(6)30(26)34;2*1-2(3)4;/h12-15,17-20,27-28,33-34H,7-11,16H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b31-17+,32-18+;;;.

What are the key properties of 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate?

4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate has a molecular weight of 639.70 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-[[3-[(5-butan-2-yl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol;cobalt(2+);diacetate is sourced from PubChem (CID 173034012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).