sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate

C25H30CoN4NaO5S2 — CID 139171905

IUPACsodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
SMILESCCOc1cccc(/C=N/CC(C)(C)C/N=C/c2cccc(OCC)c2[O-])c1[O-].O.[Co+3].[N-]=C=S.[N-]=C=S.[Na+]
InChIInChI=1S/C23H30N2O4.2CNS.Co.Na.H2O/c1-5-28-19-11-7-9-17(21(19)26)13-24-15-23(3,4)16-25-14-18-10-8-12-20(22(18)27)29-6-2;2*2-1-3;;;/h7-14,26-27H,5-6,15-16H2,1-4H3;;;;;1H2/q;2*-1;+3;+1;/p-2/b24-13+,25-14+;;;;;
InChIKeyGIAXYSJHBRNMQS-LZHREVBSSA-L
MW612.60 g/mol
LogP0.69
Rot. Bonds10

About sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate

sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate (PubChem CID 139171905) has the molecular formula C25H30CoN4NaO5S2 and a molecular weight of 612.60 g/mol. Its IUPAC name is sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate.

Molecular Properties

Compound Namesodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
PubChem CID139171905
Molecular FormulaC25H30CoN4NaO5S2
Molecular Weight612.60 g/mol
Exact Mass612.09
IUPAC Namesodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
SMILESCCOc1cccc(/C=N/CC(C)(C)C/N=C/c2cccc(OCC)c2[O-])c1[O-].O.[Co+3].[N-]=C=S.[N-]=C=S.[Na+]
InChIInChI=1S/C23H30N2O4.2CNS.Co.Na.H2O/c1-5-28-19-11-7-9-17(21(19)26)13-24-15-23(3,4)16-25-14-18-10-8-12-20(22(18)27)29-6-2;2*2-1-3;;;/h7-14,26-27H,5-6,15-16H2,1-4H3;;;;;1H2/q;2*-1;+3;+1;/p-2/b24-13+,25-14+;;;;;
InChIKeyGIAXYSJHBRNMQS-LZHREVBSSA-L
XLogP0.69
TPSA165.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.60
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

sodium 2-ethoxy-6-formylphenolate
CID 102504150
copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
gallium 2-ethoxy-6-[[3-[2-[[3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]amino]ethylamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 135437988
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142
dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate
CID 139197722
bis(cobalt(2+));bis(2-ethoxy-6-[[4-[4-[(3-ethoxy-2-oxidophenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenolate)
CID 139168001
2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695
bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
CID 139160511
copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
CID 139199100
2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol
CID 136729251
dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
CID 139197509

Frequently Asked Questions

What is the IUPAC name of sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate?
The IUPAC name of sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate (CID 139171905) is sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate.
What is the SMILES notation for sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate?
The canonical SMILES for sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate is CCOc1cccc(/C=N/CC(C)(C)C/N=C/c2cccc(OCC)c2[O-])c1[O-].O.[Co+3].[N-]=C=S.[N-]=C=S.[Na+].
What is the InChIKey of sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate?
The InChIKey is GIAXYSJHBRNMQS-LZHREVBSSA-L. The full InChI is InChI=1S/C23H30N2O4.2CNS.Co.Na.H2O/c1-5-28-19-11-7-9-17(21(19)26)13-24-15-23(3,4)16-25-14-18-10-8-12-20(22(18)27)29-6-2;2*2-1-3;;;/h7-14,26-27H,5-6,15-16H2,1-4H3;;;;;1H2/q;2*-1;+3;+1;/p-2/b24-13+,25-14+;;;;;.
What are the key properties of sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate?
sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate has a molecular weight of 612.60 g/mol, XLogP of 0.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate is sourced from PubChem (CID 139171905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).