manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate

C20H23MnN2O6 — CID 44599371

IUPACmanganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate
SMILESCC(=O)[O-].COC1=CC([O-])/C(=C\NCC/N=C/c2ccc(OC)cc2[O-])C=C1.[Mn+3]
InChIInChI=1S/C18H21N2O4.C2H4O2.Mn/c1-23-15-5-3-13(17(21)9-15)11-19-7-8-20-12-14-4-6-16(24-2)10-18(14)22;1-2(3)4;/h3-6,9-12,17,19,22H,7-8H2,1-2H3;1H3,(H,3,4);/q-1;;+3/p-2/b13-11-,20-12+;;
InChIKeyKJTSECXBSBVYEC-VUFRAYRKSA-L
MW442.35 g/mol
LogP-0.76
Rot. Bonds7

About manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate

manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate (PubChem CID 44599371) has the molecular formula C20H23MnN2O6 and a molecular weight of 442.35 g/mol. Its IUPAC name is manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate.

Molecular Properties

Compound Namemanganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate
PubChem CID44599371
Molecular FormulaC20H23MnN2O6
Molecular Weight442.35 g/mol
Exact Mass442.09
IUPAC Namemanganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate
SMILESCC(=O)[O-].COC1=CC([O-])/C(=C\NCC/N=C/c2ccc(OC)cc2[O-])C=C1.[Mn+3]
InChIInChI=1S/C18H21N2O4.C2H4O2.Mn/c1-23-15-5-3-13(17(21)9-15)11-19-7-8-20-12-14-4-6-16(24-2)10-18(14)22;1-2(3)4;/h3-6,9-12,17,19,22H,7-8H2,1-2H3;1H3,(H,3,4);/q-1;;+3/p-2/b13-11-,20-12+;;
InChIKeyKJTSECXBSBVYEC-VUFRAYRKSA-L
XLogP-0.76
TPSA129.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate with MolForge

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Related Compounds

5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 102108359
dicopper bis(5-methoxy-2-(3-oxidopropyliminomethyl)phenolate)
CID 139062484
acetic acid;2-[2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]ethyliminomethyl]-5-methoxyphenol;manganese
CID 135509459
iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride
CID 50908685
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
2-[10-[(2-hydroxy-4-methoxyphenyl)methylideneamino]decyliminomethyl]-5-methoxyphenol
CID 136618032
copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
CID 56849889
cobalt(2+);bis(cobalt(3+));bis(dichloromethane);bis(2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate);tetraacetate
CID 139080703
2-(ethyliminomethyl)-5-methoxyphenol
CID 144549332
sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate
CID 101382340
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate
CID 101382342

Frequently Asked Questions

What is the IUPAC name of manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate?
The IUPAC name of manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate (CID 44599371) is manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate.
What is the SMILES notation for manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate?
The canonical SMILES for manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate is CC(=O)[O-].COC1=CC([O-])/C(=C\NCC/N=C/c2ccc(OC)cc2[O-])C=C1.[Mn+3].
What is the InChIKey of manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate?
The InChIKey is KJTSECXBSBVYEC-VUFRAYRKSA-L. The full InChI is InChI=1S/C18H21N2O4.C2H4O2.Mn/c1-23-15-5-3-13(17(21)9-15)11-19-7-8-20-12-14-4-6-16(24-2)10-18(14)22;1-2(3)4;/h3-6,9-12,17,19,22H,7-8H2,1-2H3;1H3,(H,3,4);/q-1;;+3/p-2/b13-11-,20-12+;;.
What are the key properties of manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate?
manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate has a molecular weight of 442.35 g/mol, XLogP of -0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate is sourced from PubChem (CID 44599371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).