manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate

C27H38MnN5O6S — CID 139178755

IUPACmanganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
SMILESO.O.[Mn+3].[N-]=C=S.[O-]c1ccccc1/C=N/CCN1CCOCC1.[O-]c1ccccc1/C=N/CCN1CCOCC1
InChIInChI=1S/2C13H18N2O2.CNS.Mn.2H2O/c2*16-13-4-2-1-3-12(13)11-14-5-6-15-7-9-17-10-8-15;2-1-3;;;/h2*1-4,11,16H,5-10H2;;;2*1H2/q;;-1;+3;;/p-2/b2*14-11+;;;;
InChIKeyXMPZCKOPUBDTFZ-YXWSOBMZSA-L
MW615.64 g/mol
LogP0.03
Rot. Bonds8

About manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate

manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate (PubChem CID 139178755) has the molecular formula C27H38MnN5O6S and a molecular weight of 615.64 g/mol. Its IUPAC name is manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate.

Molecular Properties

Compound Namemanganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
PubChem CID139178755
Molecular FormulaC27H38MnN5O6S
Molecular Weight615.64 g/mol
Exact Mass615.19
IUPAC Namemanganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
SMILESO.O.[Mn+3].[N-]=C=S.[O-]c1ccccc1/C=N/CCN1CCOCC1.[O-]c1ccccc1/C=N/CCN1CCOCC1
InChIInChI=1S/2C13H18N2O2.CNS.Mn.2H2O/c2*16-13-4-2-1-3-12(13)11-14-5-6-15-7-9-17-10-8-15;2-1-3;;;/h2*1-4,11,16H,5-10H2;;;2*1H2/q;;-1;+3;;/p-2/b2*14-11+;;;;
InChIKeyXMPZCKOPUBDTFZ-YXWSOBMZSA-L
XLogP0.03
TPSA181.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
CID 152752867
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
1-anthracen-1-yl-N-(2-morpholin-4-ylethyl)methanimine
CID 166769350
2-acetylphenolate;cobalt(3+);2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]phenolate;isothiocyanate
CID 139081416
nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide
CID 139130919
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
2-methoxy-6-(2-morpholin-4-ylethyliminomethyl)phenol
CID 4072556
tetrapotassium;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);neptunium;tetrakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);octakis(oxygen(2-));bis(pyridine)
CID 139158757
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622

Frequently Asked Questions

What is the IUPAC name of manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate?
The IUPAC name of manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate (CID 139178755) is manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate.
What is the SMILES notation for manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate?
The canonical SMILES for manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate is O.O.[Mn+3].[N-]=C=S.[O-]c1ccccc1/C=N/CCN1CCOCC1.[O-]c1ccccc1/C=N/CCN1CCOCC1.
What is the InChIKey of manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate?
The InChIKey is XMPZCKOPUBDTFZ-YXWSOBMZSA-L. The full InChI is InChI=1S/2C13H18N2O2.CNS.Mn.2H2O/c2*16-13-4-2-1-3-12(13)11-14-5-6-15-7-9-17-10-8-15;2-1-3;;;/h2*1-4,11,16H,5-10H2;;;2*1H2/q;;-1;+3;;/p-2/b2*14-11+;;;;.
What are the key properties of manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate?
manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate has a molecular weight of 615.64 g/mol, XLogP of 0.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate is sourced from PubChem (CID 139178755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).