copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate

C21H26CuN2O3 — CID 139084711

IUPACcopper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate
SMILESCc1ccc([O-])c(/C=N/CC(C)(C)C/N=C/c2cc(C)ccc2[O-])c1.O.[Cu+2]
InChIInChI=1S/C21H26N2O2.Cu.H2O/c1-15-5-7-19(24)17(9-15)11-22-13-21(3,4)14-23-12-18-10-16(2)6-8-20(18)25;;/h5-12,24-25H,13-14H2,1-4H3;;1H2/q;+2;/p-2/b22-11+,23-12+;;
InChIKeyYBZMFPYASPPYOY-RHCMTNEISA-L
MW418.00 g/mol
LogP2.19
Rot. Bonds6

About copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate

copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate (PubChem CID 139084711) has the molecular formula C21H26CuN2O3 and a molecular weight of 418.00 g/mol. Its IUPAC name is copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate.

Molecular Properties

Compound Namecopper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate
PubChem CID139084711
Molecular FormulaC21H26CuN2O3
Molecular Weight418.00 g/mol
Exact Mass417.12
IUPAC Namecopper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate
SMILESCc1ccc([O-])c(/C=N/CC(C)(C)C/N=C/c2cc(C)ccc2[O-])c1.O.[Cu+2]
InChIInChI=1S/C21H26N2O2.Cu.H2O/c1-15-5-7-19(24)17(9-15)11-22-13-21(3,4)14-23-12-18-10-16(2)6-8-20(18)25;;/h5-12,24-25H,13-14H2,1-4H3;;1H2/q;+2;/p-2/b22-11+,23-12+;;
InChIKeyYBZMFPYASPPYOY-RHCMTNEISA-L
XLogP2.19
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.00
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate?
The IUPAC name of copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate (CID 139084711) is copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate.
What is the SMILES notation for copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate?
The canonical SMILES for copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate is Cc1ccc([O-])c(/C=N/CC(C)(C)C/N=C/c2cc(C)ccc2[O-])c1.O.[Cu+2].
What is the InChIKey of copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate?
The InChIKey is YBZMFPYASPPYOY-RHCMTNEISA-L. The full InChI is InChI=1S/C21H26N2O2.Cu.H2O/c1-15-5-7-19(24)17(9-15)11-22-13-21(3,4)14-23-12-18-10-16(2)6-8-20(18)25;;/h5-12,24-25H,13-14H2,1-4H3;;1H2/q;+2;/p-2/b22-11+,23-12+;;.
What are the key properties of copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate?
copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate has a molecular weight of 418.00 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate is sourced from PubChem (CID 139084711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).