dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate

C50H54Cu2N2O14 — CID 139054616

IUPACdicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate
SMILESC[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/6C7H6O2.2C4H11NO.2Cu/c6*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;;/h6*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;;/q;;;;;;;;2*+2/p-4
InChIKeyHNWNIVHBLDEXBX-UHFFFAOYSA-J
MW1034.07 g/mol
LogP-3.46
Rot. Bonds10

About dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate

dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate (PubChem CID 139054616) has the molecular formula C50H54Cu2N2O14 and a molecular weight of 1034.07 g/mol. Its IUPAC name is dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate.

Molecular Properties

Compound Namedicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate
PubChem CID139054616
Molecular FormulaC50H54Cu2N2O14
Molecular Weight1034.07 g/mol
Exact Mass1032.22
IUPAC Namedicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate
SMILESC[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/6C7H6O2.2C4H11NO.2Cu/c6*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;;/h6*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;;/q;;;;;;;;2*+2/p-4
InChIKeyHNWNIVHBLDEXBX-UHFFFAOYSA-J
XLogP-3.46
TPSA290.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.07
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate with MolForge

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

Launch Full Analysis

Related Compounds

dicopper;bis(N,N-dimethylformamide);tetrabenzoate
CID 139134266
Tetrakis(mu-benzoato-kappa^2^O:O')bis[(piperidine-kappaN)rhodium]
CID 168302682
ZINC;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);ZINC
CID 162293118

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate?
The IUPAC name of dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate (CID 139054616) is dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate.
What is the SMILES notation for dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate?
The canonical SMILES for dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate is C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate?
The InChIKey is HNWNIVHBLDEXBX-UHFFFAOYSA-J. The full InChI is InChI=1S/6C7H6O2.2C4H11NO.2Cu/c6*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;;/h6*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate?
dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate has a molecular weight of 1034.07 g/mol, XLogP of -3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate is sourced from PubChem (CID 139054616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).