gadolinium(3+);hexakis(tetradecanoate);yttrium(3+)

C84H162GdO12Y — CID 175180180

IUPACgadolinium(3+);hexakis(tetradecanoate);yttrium(3+)
SMILESCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Gd+3].[Y+3]
InChIInChI=1S/6C14H28O2.Gd.Y/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h6*2-13H2,1H3,(H,15,16);;/q;;;;;;2*+3/p-6
InChIKeyWTRSSFOLNGYKPB-UHFFFAOYSA-H
MW1610.36 g/mol
LogP20.62
Rot. Bonds72

About gadolinium(3+);hexakis(tetradecanoate);yttrium(3+)

gadolinium(3+);hexakis(tetradecanoate);yttrium(3+) (PubChem CID 175180180) has the molecular formula C84H162GdO12Y and a molecular weight of 1610.36 g/mol. Its IUPAC name is gadolinium(3+);hexakis(tetradecanoate);yttrium(3+).

Molecular Properties

Compound Namegadolinium(3+);hexakis(tetradecanoate);yttrium(3+)
PubChem CID175180180
Molecular FormulaC84H162GdO12Y
Molecular Weight1610.36 g/mol
Exact Mass1610.04
IUPAC Namegadolinium(3+);hexakis(tetradecanoate);yttrium(3+)
SMILESCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Gd+3].[Y+3]
InChIInChI=1S/6C14H28O2.Gd.Y/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h6*2-13H2,1H3,(H,15,16);;/q;;;;;;2*+3/p-6
InChIKeyWTRSSFOLNGYKPB-UHFFFAOYSA-H
XLogP20.62
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.36
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);hexakis(tetradecanoate);yttrium(3+)?
The IUPAC name of gadolinium(3+);hexakis(tetradecanoate);yttrium(3+) (CID 175180180) is gadolinium(3+);hexakis(tetradecanoate);yttrium(3+).
What is the SMILES notation for gadolinium(3+);hexakis(tetradecanoate);yttrium(3+)?
The canonical SMILES for gadolinium(3+);hexakis(tetradecanoate);yttrium(3+) is CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Gd+3].[Y+3].
What is the InChIKey of gadolinium(3+);hexakis(tetradecanoate);yttrium(3+)?
The InChIKey is WTRSSFOLNGYKPB-UHFFFAOYSA-H. The full InChI is InChI=1S/6C14H28O2.Gd.Y/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h6*2-13H2,1H3,(H,15,16);;/q;;;;;;2*+3/p-6.
What are the key properties of gadolinium(3+);hexakis(tetradecanoate);yttrium(3+)?
gadolinium(3+);hexakis(tetradecanoate);yttrium(3+) has a molecular weight of 1610.36 g/mol, XLogP of 20.62, 72 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);hexakis(tetradecanoate);yttrium(3+) is sourced from PubChem (CID 175180180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).