zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)

C26H31MnN5O4S8Zn — CID 173179399

IUPACzinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C.S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2]
InChIInChI=1S/C18H19NO4.2C4H8N2S4.Mn.Zn/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2;2*7-3(8)5-1-2-6-4(9)10;;/h4-11H,12H2,1-3H3;2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;;2*+2/p-4/b19-17+;;;;
InChIKeyUEHHUUQXXILPDY-OCLPBJNOSA-J
MW854.43 g/mol
LogP2.75
Rot. Bonds12

About zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)

zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) (PubChem CID 173179399) has the molecular formula C26H31MnN5O4S8Zn and a molecular weight of 854.43 g/mol. Its IUPAC name is zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate).

Molecular Properties

Compound Namezinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
PubChem CID173179399
Molecular FormulaC26H31MnN5O4S8Zn
Molecular Weight854.43 g/mol
Exact Mass851.88
IUPAC Namezinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C.S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2]
InChIInChI=1S/C18H19NO4.2C4H8N2S4.Mn.Zn/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2;2*7-3(8)5-1-2-6-4(9)10;;/h4-11H,12H2,1-3H3;2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;;2*+2/p-4/b19-17+;;;;
InChIKeyUEHHUUQXXILPDY-OCLPBJNOSA-J
XLogP2.75
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.43
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl 2-hydroxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CID 85386374
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
(2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetyl chloride
CID 15300766
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242
(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform
CID 172949121
methyl 2-methoxyimino-2-[2-[(2-prop-1-enylphenoxy)methyl]phenyl]acetate
CID 139669238
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
methyl 2-methoxyimino-2-[4-[(2-methylphenoxy)methyl]phenyl]acetate
CID 139669245
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675

Frequently Asked Questions

What is the IUPAC name of zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
The IUPAC name of zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) (CID 173179399) is zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate).
What is the SMILES notation for zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
The canonical SMILES for zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) is CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C.S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2].
What is the InChIKey of zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
The InChIKey is UEHHUUQXXILPDY-OCLPBJNOSA-J. The full InChI is InChI=1S/C18H19NO4.2C4H8N2S4.Mn.Zn/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2;2*7-3(8)5-1-2-6-4(9)10;;/h4-11H,12H2,1-3H3;2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;;2*+2/p-4/b19-17+;;;;.
What are the key properties of zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)?
zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) has a molecular weight of 854.43 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;manganese(2+);methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate;bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate) is sourced from PubChem (CID 173179399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).