cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate

C34H48CoN2O6 — CID 173034011

IUPACcobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1cc(C(C)C)cc(/C=N/C2CCCC(/N=C/c3cc(C(C)C)cc(CC)c3O)C2)c1O.[Co+2]
InChIInChI=1S/C30H42N2O2.2C2H4O2.Co/c1-7-21-12-23(19(3)4)14-25(29(21)33)17-31-27-10-9-11-28(16-27)32-18-26-15-24(20(5)6)13-22(8-2)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+;;;
InChIKeyRVZADLVNTLFOAZ-NJXBUWOVSA-L
MW639.70 g/mol
LogP4.83
Rot. Bonds8

About cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate

cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate (PubChem CID 173034011) has the molecular formula C34H48CoN2O6 and a molecular weight of 639.70 g/mol. Its IUPAC name is cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate
PubChem CID173034011
Molecular FormulaC34H48CoN2O6
Molecular Weight639.70 g/mol
Exact Mass639.28
IUPAC Namecobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1cc(C(C)C)cc(/C=N/C2CCCC(/N=C/c3cc(C(C)C)cc(CC)c3O)C2)c1O.[Co+2]
InChIInChI=1S/C30H42N2O2.2C2H4O2.Co/c1-7-21-12-23(19(3)4)14-25(29(21)33)17-31-27-10-9-11-28(16-27)32-18-26-15-24(20(5)6)13-22(8-2)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+;;;
InChIKeyRVZADLVNTLFOAZ-NJXBUWOVSA-L
XLogP4.83
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate?
The IUPAC name of cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate (CID 173034011) is cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate.
What is the SMILES notation for cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate?
The canonical SMILES for cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate is CC(=O)[O-].CC(=O)[O-].CCc1cc(C(C)C)cc(/C=N/C2CCCC(/N=C/c3cc(C(C)C)cc(CC)c3O)C2)c1O.[Co+2].
What is the InChIKey of cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate?
The InChIKey is RVZADLVNTLFOAZ-NJXBUWOVSA-L. The full InChI is InChI=1S/C30H42N2O2.2C2H4O2.Co/c1-7-21-12-23(19(3)4)14-25(29(21)33)17-31-27-10-9-11-28(16-27)32-18-26-15-24(20(5)6)13-22(8-2)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 cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate?
cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate has a molecular weight of 639.70 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-ethyl-6-[[3-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylphenol;diacetate is sourced from PubChem (CID 173034011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).