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

C33H40CoN2O7 — CID 173033897

IUPACcobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].COc1ccc(/N=C/c2cc(C(C)C)cc(C)c2O)c(/N=C/c2cc(C(C)C)cc(C)c2O)c1.[Co+2]
InChIInChI=1S/C29H34N2O3.2C2H4O2.Co/c1-17(2)21-10-19(5)28(32)23(12-21)15-30-26-9-8-25(34-7)14-27(26)31-16-24-13-22(18(3)4)11-20(6)29(24)33;2*1-2(3)4;/h8-18,32-33H,1-7H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-15+,31-16+;;;
InChIKeyKJULMJQTVBNEPJ-YLECMFMHSA-L
MW635.62 g/mol
LogP4.98
Rot. Bonds7

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

cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate (PubChem CID 173033897) has the molecular formula C33H40CoN2O7 and a molecular weight of 635.62 g/mol. Its IUPAC name is cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate
PubChem CID173033897
Molecular FormulaC33H40CoN2O7
Molecular Weight635.62 g/mol
Exact Mass635.22
IUPAC Namecobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].COc1ccc(/N=C/c2cc(C(C)C)cc(C)c2O)c(/N=C/c2cc(C(C)C)cc(C)c2O)c1.[Co+2]
InChIInChI=1S/C29H34N2O3.2C2H4O2.Co/c1-17(2)21-10-19(5)28(32)23(12-21)15-30-26-9-8-25(34-7)14-27(26)31-16-24-13-22(18(3)4)11-20(6)29(24)33;2*1-2(3)4;/h8-18,32-33H,1-7H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-15+,31-16+;;;
InChIKeyKJULMJQTVBNEPJ-YLECMFMHSA-L
XLogP4.98
TPSA154.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate?
The IUPAC name of cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate (CID 173033897) is cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate.
What is the SMILES notation for cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate?
The canonical SMILES for cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate is CC(=O)[O-].CC(=O)[O-].COc1ccc(/N=C/c2cc(C(C)C)cc(C)c2O)c(/N=C/c2cc(C(C)C)cc(C)c2O)c1.[Co+2].
What is the InChIKey of cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate?
The InChIKey is KJULMJQTVBNEPJ-YLECMFMHSA-L. The full InChI is InChI=1S/C29H34N2O3.2C2H4O2.Co/c1-17(2)21-10-19(5)28(32)23(12-21)15-30-26-9-8-25(34-7)14-27(26)31-16-24-13-22(18(3)4)11-20(6)29(24)33;2*1-2(3)4;/h8-18,32-33H,1-7H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-15+,31-16+;;;.
What are the key properties of cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate?
cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate has a molecular weight of 635.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate is sourced from PubChem (CID 173033897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).