bis(diethyl(hydroxy)azanium);terephthalate

C16H28N2O6 — CID 139079429

IUPACbis(diethyl(hydroxy)azanium);terephthalate
SMILESCC[NH+](O)CC.CC[NH+](O)CC.O=C([O-])c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H6O4.2C4H11NO/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3-5(6)4-2/h1-4H,(H,9,10)(H,11,12);2*6H,3-4H2,1-2H3
InChIKeyHBPZSVKGVSMVNY-UHFFFAOYSA-N
MW344.41 g/mol
LogP-2.99
Rot. Bonds6

About bis(diethyl(hydroxy)azanium);terephthalate

bis(diethyl(hydroxy)azanium);terephthalate (PubChem CID 139079429) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is bis(diethyl(hydroxy)azanium);terephthalate.

Molecular Properties

Compound Namebis(diethyl(hydroxy)azanium);terephthalate
PubChem CID139079429
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Namebis(diethyl(hydroxy)azanium);terephthalate
SMILESCC[NH+](O)CC.CC[NH+](O)CC.O=C([O-])c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H6O4.2C4H11NO/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3-5(6)4-2/h1-4H,(H,9,10)(H,11,12);2*6H,3-4H2,1-2H3
InChIKeyHBPZSVKGVSMVNY-UHFFFAOYSA-N
XLogP-2.99
TPSA129.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-2.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(diethyl(hydroxy)azanium);terephthalate 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

dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
azanium;sodium;terephthalate
CID 18352242
ethane-1,2-diol;iron(2+);terephthalate
CID 174939039
aluminum;diethylphosphinate;terephthalate
CID 68742524
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
disodium;ethene;terephthalate
CID 175257755
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932

Frequently Asked Questions

What is the IUPAC name of bis(diethyl(hydroxy)azanium);terephthalate?
The IUPAC name of bis(diethyl(hydroxy)azanium);terephthalate (CID 139079429) is bis(diethyl(hydroxy)azanium);terephthalate.
What is the SMILES notation for bis(diethyl(hydroxy)azanium);terephthalate?
The canonical SMILES for bis(diethyl(hydroxy)azanium);terephthalate is CC[NH+](O)CC.CC[NH+](O)CC.O=C([O-])c1ccc(C(=O)[O-])cc1.
What is the InChIKey of bis(diethyl(hydroxy)azanium);terephthalate?
The InChIKey is HBPZSVKGVSMVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C4H11NO/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-3-5(6)4-2/h1-4H,(H,9,10)(H,11,12);2*6H,3-4H2,1-2H3.
What are the key properties of bis(diethyl(hydroxy)azanium);terephthalate?
bis(diethyl(hydroxy)azanium);terephthalate has a molecular weight of 344.41 g/mol, XLogP of -2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethyl(hydroxy)azanium);terephthalate is sourced from PubChem (CID 139079429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).