copper;bis(4-methylbenzoate);bis(pyridine);hydrate

C26H26CuN2O5 — CID 139167888

IUPACcopper;bis(4-methylbenzoate);bis(pyridine);hydrate
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C8H8O2.2C5H5N.Cu.H2O/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-6-5-3-1;;/h2*2-5H,1H3,(H,9,10);2*1-5H;;1H2/q;;;;+2;/p-2
InChIKeyMIMXPPHWDDZFRW-UHFFFAOYSA-L
MW510.05 g/mol
LogP2.05
Rot. Bonds2

About copper;bis(4-methylbenzoate);bis(pyridine);hydrate

copper;bis(4-methylbenzoate);bis(pyridine);hydrate (PubChem CID 139167888) has the molecular formula C26H26CuN2O5 and a molecular weight of 510.05 g/mol. Its IUPAC name is copper;bis(4-methylbenzoate);bis(pyridine);hydrate.

Molecular Properties

Compound Namecopper;bis(4-methylbenzoate);bis(pyridine);hydrate
PubChem CID139167888
Molecular FormulaC26H26CuN2O5
Molecular Weight510.05 g/mol
Exact Mass509.11
IUPAC Namecopper;bis(4-methylbenzoate);bis(pyridine);hydrate
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C8H8O2.2C5H5N.Cu.H2O/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-6-5-3-1;;/h2*2-5H,1H3,(H,9,10);2*1-5H;;1H2/q;;;;+2;/p-2
InChIKeyMIMXPPHWDDZFRW-UHFFFAOYSA-L
XLogP2.05
TPSA137.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.05
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze copper;bis(4-methylbenzoate);bis(pyridine);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;bis(4-methylbenzoate);bis(pyridine);hydrate?
The IUPAC name of copper;bis(4-methylbenzoate);bis(pyridine);hydrate (CID 139167888) is copper;bis(4-methylbenzoate);bis(pyridine);hydrate.
What is the SMILES notation for copper;bis(4-methylbenzoate);bis(pyridine);hydrate?
The canonical SMILES for copper;bis(4-methylbenzoate);bis(pyridine);hydrate is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of copper;bis(4-methylbenzoate);bis(pyridine);hydrate?
The InChIKey is MIMXPPHWDDZFRW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.2C5H5N.Cu.H2O/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-4-6-5-3-1;;/h2*2-5H,1H3,(H,9,10);2*1-5H;;1H2/q;;;;+2;/p-2.
What are the key properties of copper;bis(4-methylbenzoate);bis(pyridine);hydrate?
copper;bis(4-methylbenzoate);bis(pyridine);hydrate has a molecular weight of 510.05 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-methylbenzoate);bis(pyridine);hydrate is sourced from PubChem (CID 139167888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).