bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)

C20H48N2O8Zr — CID 158125948

IUPACbis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)
SMILESCCCC[O-].CCCC[O-].OCCN(CCO)CCO.OCCN(CCO)CCO.[Zr+2]
InChIInChI=1S/2C6H15NO3.2C4H9O.Zr/c2*8-4-1-7(2-5-9)3-6-10;2*1-2-3-4-5;/h2*8-10H,1-6H2;2*2-4H2,1H3;/q;;2*-1;+2
InChIKeyFSECWDYRJBDDNL-UHFFFAOYSA-N
MW535.83 g/mol
LogP-3.18
Rot. Bonds16

About bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)

bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+) (PubChem CID 158125948) has the molecular formula C20H48N2O8Zr and a molecular weight of 535.83 g/mol. Its IUPAC name is bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+).

Molecular Properties

Compound Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)
PubChem CID158125948
Molecular FormulaC20H48N2O8Zr
Molecular Weight535.83 g/mol
Exact Mass534.25
IUPAC Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)
SMILESCCCC[O-].CCCC[O-].OCCN(CCO)CCO.OCCN(CCO)CCO.[Zr+2]
InChIInChI=1S/2C6H15NO3.2C4H9O.Zr/c2*8-4-1-7(2-5-9)3-6-10;2*1-2-3-4-5;/h2*8-10H,1-6H2;2*2-4H2,1H3;/q;;2*-1;+2
InChIKeyFSECWDYRJBDDNL-UHFFFAOYSA-N
XLogP-3.18
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.83
LogP ≤ 5-3.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+) 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

2-[butyl(2-hydroxyethyl)amino]ethanol
CID 23103220
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
2-[butyl(2-hydroxyethyl)amino]ethanol;titanium
CID 174575595
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
2-[bis(2-hydroxyethyl)amino]ethanol;bis(butan-1-ol);titanium;dihydrate
CID 88801518
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[bis(2-hydroxyethyl)amino]ethanol;propane
CID 160839946
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
2-[octadecyl(propyl)amino]ethanol
CID 151447456
2-[hexadecyl(propyl)amino]ethanol
CID 18346925

Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)?
The IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+) (CID 158125948) is bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+).
What is the SMILES notation for bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)?
The canonical SMILES for bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+) is CCCC[O-].CCCC[O-].OCCN(CCO)CCO.OCCN(CCO)CCO.[Zr+2].
What is the InChIKey of bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)?
The InChIKey is FSECWDYRJBDDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NO3.2C4H9O.Zr/c2*8-4-1-7(2-5-9)3-6-10;2*1-2-3-4-5;/h2*8-10H,1-6H2;2*2-4H2,1H3;/q;;2*-1;+2.
What are the key properties of bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+)?
bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+) has a molecular weight of 535.83 g/mol, XLogP of -3.18, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(2-hydroxyethyl)amino]ethanol);bis(butan-1-olate);zirconium(2+) is sourced from PubChem (CID 158125948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).