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

C30H40CoN2O6 — CID 159395271

IUPACcobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1cc(C)cc(/C=N/C2CCC(/N=C/c3cc(C)cc(CC)c3O)CC2)c1O.[Co+2]
InChIInChI=1S/C26H34N2O2.2C2H4O2.Co/c1-5-19-11-17(3)13-21(25(19)29)15-27-23-7-9-24(10-8-23)28-16-22-14-18(4)12-20(6-2)26(22)30;2*1-2(3)4;/h11-16,23-24,29-30H,5-10H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b27-15+,28-16+;;;
InChIKeyLMPZTLHDANFOBT-VEDJOPRVSA-L
MW583.59 g/mol
LogP3.20
Rot. Bonds6

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

cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate (PubChem CID 159395271) has the molecular formula C30H40CoN2O6 and a molecular weight of 583.59 g/mol. Its IUPAC name is cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate
PubChem CID159395271
Molecular FormulaC30H40CoN2O6
Molecular Weight583.59 g/mol
Exact Mass583.22
IUPAC Namecobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1cc(C)cc(/C=N/C2CCC(/N=C/c3cc(C)cc(CC)c3O)CC2)c1O.[Co+2]
InChIInChI=1S/C26H34N2O2.2C2H4O2.Co/c1-5-19-11-17(3)13-21(25(19)29)15-27-23-7-9-24(10-8-23)28-16-22-14-18(4)12-20(6-2)26(22)30;2*1-2(3)4;/h11-16,23-24,29-30H,5-10H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b27-15+,28-16+;;;
InChIKeyLMPZTLHDANFOBT-VEDJOPRVSA-L
XLogP3.20
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 53.20
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-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate?
The IUPAC name of cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate (CID 159395271) is cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate.
What is the SMILES notation for cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate?
The canonical SMILES for cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate is CC(=O)[O-].CC(=O)[O-].CCc1cc(C)cc(/C=N/C2CCC(/N=C/c3cc(C)cc(CC)c3O)CC2)c1O.[Co+2].
What is the InChIKey of cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate?
The InChIKey is LMPZTLHDANFOBT-VEDJOPRVSA-L. The full InChI is InChI=1S/C26H34N2O2.2C2H4O2.Co/c1-5-19-11-17(3)13-21(25(19)29)15-27-23-7-9-24(10-8-23)28-16-22-14-18(4)12-20(6-2)26(22)30;2*1-2(3)4;/h11-16,23-24,29-30H,5-10H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b27-15+,28-16+;;;.
What are the key properties of cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate?
cobalt(2+);2-ethyl-6-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate has a molecular weight of 583.59 g/mol, XLogP of 3.20, 6 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-[[4-[(3-ethyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol;diacetate is sourced from PubChem (CID 159395271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).