tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)

C20H48N4O8Zr — CID 170847251

IUPACtetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)
SMILESCN(CC[O-])CCO.CN(CC[O-])CCO.CN(CC[O-])CCO.CN(CC[O-])CCO.[Zr+4]
InChIInChI=1S/4C5H12NO2.Zr/c4*1-6(2-4-7)3-5-8;/h4*7H,2-5H2,1H3;/q4*-1;+4
InChIKeyLJEJDYZPFPYMSW-UHFFFAOYSA-N
MW563.85 g/mol
LogP-6.92
Rot. Bonds16

About tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)

tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+) (PubChem CID 170847251) has the molecular formula C20H48N4O8Zr and a molecular weight of 563.85 g/mol. Its IUPAC name is tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)
PubChem CID170847251
Molecular FormulaC20H48N4O8Zr
Molecular Weight563.85 g/mol
Exact Mass562.25
IUPAC Nametetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)
SMILESCN(CC[O-])CCO.CN(CC[O-])CCO.CN(CC[O-])CCO.CN(CC[O-])CCO.[Zr+4]
InChIInChI=1S/4C5H12NO2.Zr/c4*1-6(2-4-7)3-5-8;/h4*7H,2-5H2,1H3;/q4*-1;+4
InChIKeyLJEJDYZPFPYMSW-UHFFFAOYSA-N
XLogP-6.92
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.85
LogP ≤ 5-6.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Titanium(4+) 2-(bis(2-hydroxyethyl)amino)ethanolate propan-2-olate (1:2:2)
CID 161919
1,2-Ethanediaminium, N1,N2-bis(2-(bis(2-hydroxyethyl)methylammonio)ethyl)-N1,N2-bis(2-hydroxyethyl)-N1,N2-dimethyl-, chloride (1:4)
CID 44148055
Zirconium, tetrakis(2-(bis(2-hydroxyethyl)amino-kappaN)ethanolato-kappaO)-
CID 113588
Titanium tetra(N,N-dimethylethanolamine)
CID 15493389
3,11-Bis(2-hydroxyethyl)-7,7-bis(propan-2-yloxy)-6,8-dioxa-3,11-diaza-7-titanatridecane-1,13-diol
CID 3744660
Boric acid (H3BO3), compd. with 2,2',2''-nitrilotris[ethanol] (1:3)
CID 155128
2-[4,7,10-Tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanol
CID 5232111
(2-Hydroxyethyl)trimethylammonium silicate
CID 17956337
2-[14,22,30-Tris(2-hydroxyethyl)-1,3,9,11,17,19,25,27-octaoxa-6,14,22,30-tetraza-2$l^{2},10$l^{2},18$l^{2},26$l^{2}-tetracupracyclodotriacont-6-yl]ethanol
CID 499523
Titanium,bis[2-[bis(2-hydroxyethyl)amino-kN]ethanolato-kO]bis(2-propanolato)-
CID 24181148
2-[Bis(2-hydroxyethyl)-methylazaniumyl]ethyl-[2-[2-[bis(2-hydroxyethyl)-methylazaniumyl]ethyl-(2-hydroxyethyl)-methylazaniumyl]ethyl]-(2-hydroxyethyl)-methylazanium
CID 44148056
Tetrakis(2-[bis(2-hydroxyethyl)amino]ethanol);zirconium
CID 49868218

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)?
The IUPAC name of tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+) (CID 170847251) is tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+).
What is the SMILES notation for tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)?
The canonical SMILES for tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+) is CN(CC[O-])CCO.CN(CC[O-])CCO.CN(CC[O-])CCO.CN(CC[O-])CCO.[Zr+4].
What is the InChIKey of tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)?
The InChIKey is LJEJDYZPFPYMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H12NO2.Zr/c4*1-6(2-4-7)3-5-8;/h4*7H,2-5H2,1H3;/q4*-1;+4.
What are the key properties of tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+)?
tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+) has a molecular weight of 563.85 g/mol, XLogP of -6.92, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-[2-hydroxyethyl(methyl)amino]ethanolate);zirconium(4+) is sourced from PubChem (CID 170847251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).