cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate

C37H56CoN2O6 — CID 162242811

IUPACcobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCc1cc(/C=N/CCC/N=C/c2cc(CCCC)cc(CCCC)c2O)c(O)c(CCCC)c1.[Co+2]
InChIInChI=1S/C33H50N2O2.2C2H4O2.Co/c1-5-9-14-26-20-28(16-11-7-3)32(36)30(22-26)24-34-18-13-19-35-25-31-23-27(15-10-6-2)21-29(33(31)37)17-12-8-4;2*1-2(3)4;/h20-25,36-37H,5-19H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b34-24+,35-25+;;;
InChIKeyZWXUPIPWZRUEBG-HNZPQQFJSA-L
MW683.80 g/mol
LogP5.91
Rot. Bonds18

About cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate

cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate (PubChem CID 162242811) has the molecular formula C37H56CoN2O6 and a molecular weight of 683.80 g/mol. Its IUPAC name is cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate
PubChem CID162242811
Molecular FormulaC37H56CoN2O6
Molecular Weight683.80 g/mol
Exact Mass683.35
IUPAC Namecobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCc1cc(/C=N/CCC/N=C/c2cc(CCCC)cc(CCCC)c2O)c(O)c(CCCC)c1.[Co+2]
InChIInChI=1S/C33H50N2O2.2C2H4O2.Co/c1-5-9-14-26-20-28(16-11-7-3)32(36)30(22-26)24-34-18-13-19-35-25-31-23-27(15-10-6-2)21-29(33(31)37)17-12-8-4;2*1-2(3)4;/h20-25,36-37H,5-19H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b34-24+,35-25+;;;
InChIKeyZWXUPIPWZRUEBG-HNZPQQFJSA-L
XLogP5.91
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 173034017
cobalt(2+);2-ethyl-6-[2-[(3-ethyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-4-propan-2-ylphenol;diacetate
CID 161219706
4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 159140445
2-[2-[[2-hydroxy-3,5-bis(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4,6-bis(3-methylbutyl)phenol
CID 137037636
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
cobalt(2+);2-ethyl-6-[[2-[(3-ethyl-2-hydroxy-5-propylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propylphenol;diacetate
CID 160753336
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
4-butyl-2,6-didodecylphenol
CID 66619638
4-butyl-2-[[3-[(5-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt(2+);diacetate
CID 173034000
2-(3,5-dihexylphenyl)acetate
CID 140700736
2-butyl-4-pentyl-6-propylphenol
CID 66878895

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate?
The IUPAC name of cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate (CID 162242811) is cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate.
What is the SMILES notation for cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate?
The canonical SMILES for cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate is CC(=O)[O-].CC(=O)[O-].CCCCc1cc(/C=N/CCC/N=C/c2cc(CCCC)cc(CCCC)c2O)c(O)c(CCCC)c1.[Co+2].
What is the InChIKey of cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate?
The InChIKey is ZWXUPIPWZRUEBG-HNZPQQFJSA-L. The full InChI is InChI=1S/C33H50N2O2.2C2H4O2.Co/c1-5-9-14-26-20-28(16-11-7-3)32(36)30(22-26)24-34-18-13-19-35-25-31-23-27(15-10-6-2)21-29(33(31)37)17-12-8-4;2*1-2(3)4;/h20-25,36-37H,5-19H2,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2/b34-24+,35-25+;;;.
What are the key properties of cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate?
cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate has a molecular weight of 683.80 g/mol, XLogP of 5.91, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2,4-dibutyl-6-[3-[(3,5-dibutyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;diacetate is sourced from PubChem (CID 162242811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).