2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate

C23H26CoN3O4S — CID 139081416

IUPAC2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate
SMILESC/C(=N\CCN1CCOCC1)c1ccccc1[O-].CC(=O)c1ccccc1[O-].[Co+3].[N-]=C=S
InChIInChI=1S/C14H20N2O2.C8H8O2.CNS.Co/c1-12(13-4-2-3-5-14(13)17)15-6-7-16-8-10-18-11-9-16;1-6(9)7-4-2-3-5-8(7)10;2-1-3;/h2-5,17H,6-11H2,1H3;2-5,10H,1H3;;/q;;-1;+3/p-2/b15-12+;;;
InChIKeyRSEGEMOWYYPPFI-QLQDMIFISA-L
MW499.48 g/mol
LogP2.52
Rot. Bonds5

About 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate

2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate (PubChem CID 139081416) has the molecular formula C23H26CoN3O4S and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate.

Molecular Properties

Compound Name2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate
PubChem CID139081416
Molecular FormulaC23H26CoN3O4S
Molecular Weight499.48 g/mol
Exact Mass499.10
IUPAC Name2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate
SMILESC/C(=N\CCN1CCOCC1)c1ccccc1[O-].CC(=O)c1ccccc1[O-].[Co+3].[N-]=C=S
InChIInChI=1S/C14H20N2O2.C8H8O2.CNS.Co/c1-12(13-4-2-3-5-14(13)17)15-6-7-16-8-10-18-11-9-16;1-6(9)7-4-2-3-5-8(7)10;2-1-3;/h2-5,17H,6-11H2,1H3;2-5,10H,1H3;;/q;;-1;+3/p-2/b15-12+;;;
InChIKeyRSEGEMOWYYPPFI-QLQDMIFISA-L
XLogP2.52
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
CID 139178755
1-benzyl-6-hydroxy-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 1400115
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
2-(2-morpholin-4-ylethyl)-1-phenylguanidine
CID 62364486
[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate
CID 153062083
[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
CID 154613585
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
2-[(R)-2-morpholin-4-ylethylsulfinyl]benzoic acid
CID 92966056
N-hydroxy-N'-(2-morpholin-4-ylethyl)ethanimidamide
CID 54363769
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
methyl 2-[4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135643682
N-[2-[acetyl(2-morpholin-4-ylethyl)amino]ethyl]-2-chlorobenzamide
CID 113053679

Frequently Asked Questions

What is the IUPAC name of 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate?
The IUPAC name of 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate (CID 139081416) is 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate.
What is the SMILES notation for 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate?
The canonical SMILES for 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate is C/C(=N\CCN1CCOCC1)c1ccccc1[O-].CC(=O)c1ccccc1[O-].[Co+3].[N-]=C=S.
What is the InChIKey of 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate?
The InChIKey is RSEGEMOWYYPPFI-QLQDMIFISA-L. The full InChI is InChI=1S/C14H20N2O2.C8H8O2.CNS.Co/c1-12(13-4-2-3-5-14(13)17)15-6-7-16-8-10-18-11-9-16;1-6(9)7-4-2-3-5-8(7)10;2-1-3;/h2-5,17H,6-11H2,1H3;2-5,10H,1H3;;/q;;-1;+3/p-2/b15-12+;;;.
What are the key properties of 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate?
2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate has a molecular weight of 499.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate is sourced from PubChem (CID 139081416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).