cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate

C37H54CoN2O6 — CID 161045530

IUPACcobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1cc(CC(C)(C)C)cc(/C=N/C2CCC(/N=C/c3cc(CC(C)(C)C)cc(CC)c3O)C2)c1O.[Co+2]
InChIInChI=1S/C33H48N2O2.2C2H4O2.Co/c1-9-24-13-22(18-32(3,4)5)15-26(30(24)36)20-34-28-11-12-29(17-28)35-21-27-16-23(19-33(6,7)8)14-25(10-2)31(27)37;2*1-2(3)4;/h13-16,20-21,28-29,36-37H,9-12,17-19H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b34-20+,35-21+;;;
InChIKeyUBLKXRXEEUZVCT-QYVQRQLISA-L
MW681.78 g/mol
LogP5.37
Rot. Bonds8

About cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate

cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate (PubChem CID 161045530) has the molecular formula C37H54CoN2O6 and a molecular weight of 681.78 g/mol. Its IUPAC name is cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate
PubChem CID161045530
Molecular FormulaC37H54CoN2O6
Molecular Weight681.78 g/mol
Exact Mass681.33
IUPAC Namecobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1cc(CC(C)(C)C)cc(/C=N/C2CCC(/N=C/c3cc(CC(C)(C)C)cc(CC)c3O)C2)c1O.[Co+2]
InChIInChI=1S/C33H48N2O2.2C2H4O2.Co/c1-9-24-13-22(18-32(3,4)5)15-26(30(24)36)20-34-28-11-12-29(17-28)35-21-27-16-23(19-33(6,7)8)14-25(10-2)31(27)37;2*1-2(3)4;/h13-16,20-21,28-29,36-37H,9-12,17-19H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b34-20+,35-21+;;;
InChIKeyUBLKXRXEEUZVCT-QYVQRQLISA-L
XLogP5.37
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 55.37
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+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate?
The IUPAC name of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate (CID 161045530) is cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate.
What is the SMILES notation for cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate?
The canonical SMILES for cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate is CC(=O)[O-].CC(=O)[O-].CCc1cc(CC(C)(C)C)cc(/C=N/C2CCC(/N=C/c3cc(CC(C)(C)C)cc(CC)c3O)C2)c1O.[Co+2].
What is the InChIKey of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate?
The InChIKey is UBLKXRXEEUZVCT-QYVQRQLISA-L. The full InChI is InChI=1S/C33H48N2O2.2C2H4O2.Co/c1-9-24-13-22(18-32(3,4)5)15-26(30(24)36)20-34-28-11-12-29(17-28)35-21-27-16-23(19-33(6,7)8)14-25(10-2)31(27)37;2*1-2(3)4;/h13-16,20-21,28-29,36-37H,9-12,17-19H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b34-20+,35-21+;;;.
What are the key properties of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate?
cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate has a molecular weight of 681.78 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);4-(2,2-dimethylpropyl)-2-[[3-[[5-(2,2-dimethylpropyl)-3-ethyl-2-hydroxyphenyl]methylideneamino]cyclopentyl]iminomethyl]-6-ethylphenol;diacetate is sourced from PubChem (CID 161045530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).