5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate

C18H18N2O4-2 — CID 102108359

IUPAC5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
SMILESCOc1ccc(/C=N/CC/N=C/c2ccc(OC)cc2[O-])c([O-])c1
InChIInChI=1S/C18H20N2O4/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/h3-6,9-12,21-22H,7-8H2,1-2H3/p-2/b19-11+,20-12+
InChIKeyPJRDYBFKNGIDSN-AYKLPDECSA-L
MW326.35 g/mol
LogP1.39
Rot. Bonds7

About 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate

5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate (PubChem CID 102108359) has the molecular formula C18H18N2O4-2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate.

Molecular Properties

Compound Name5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
PubChem CID102108359
Molecular FormulaC18H18N2O4-2
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
SMILESCOc1ccc(/C=N/CC/N=C/c2ccc(OC)cc2[O-])c([O-])c1
InChIInChI=1S/C18H20N2O4/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/h3-6,9-12,21-22H,7-8H2,1-2H3/p-2/b19-11+,20-12+
InChIKeyPJRDYBFKNGIDSN-AYKLPDECSA-L
XLogP1.39
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dicopper bis(5-methoxy-2-(3-oxidopropyliminomethyl)phenolate)
CID 139062484
iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride
CID 50908685
2-[10-[(2-hydroxy-4-methoxyphenyl)methylideneamino]decyliminomethyl]-5-methoxyphenol
CID 136618032
acetic acid;2-[2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]ethyliminomethyl]-5-methoxyphenol;manganese
CID 135509459
manganese(3+);5-methoxy-2-[2-[[(Z)-(4-methoxy-6-oxidocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyliminomethyl]phenolate;acetate
CID 44599371
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
2-(ethyliminomethyl)-5-methoxyphenol
CID 144549332
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
1-(2,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)methanimine
CID 10756725
5-fluoro-2-[12-[(4-fluoro-2-oxidophenyl)methylideneamino]dodecyliminomethyl]phenolate;platinum(2+)
CID 139164235
2-[2-[4-[2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]ethylsulfanyl]butylsulfanyl]ethyliminomethyl]-4-methoxyphenol
CID 137082870
1-(2,4-dimethoxyphenyl)-N-methylmethanimine
CID 518060

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate?
The IUPAC name of 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate (CID 102108359) is 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate.
What is the SMILES notation for 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate?
The canonical SMILES for 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate is COc1ccc(/C=N/CC/N=C/c2ccc(OC)cc2[O-])c([O-])c1.
What is the InChIKey of 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate?
The InChIKey is PJRDYBFKNGIDSN-AYKLPDECSA-L. The full InChI is InChI=1S/C18H20N2O4/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/h3-6,9-12,21-22H,7-8H2,1-2H3/p-2/b19-11+,20-12+.
What are the key properties of 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate?
5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate has a molecular weight of 326.35 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate is sourced from PubChem (CID 102108359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).