tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)

C33H57NdO6 — CID 174851540

IUPACtris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Nd+3]
InChIInChI=1S/3C11H19O2.Nd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3
InChIKeyWETQXLXLMOUZAT-UHFFFAOYSA-N
MW694.05 g/mol
LogP7.26
Rot. Bonds9

About tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)

tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+) (PubChem CID 174851540) has the molecular formula C33H57NdO6 and a molecular weight of 694.05 g/mol. Its IUPAC name is tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+).

Molecular Properties

Compound Nametris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
PubChem CID174851540
Molecular FormulaC33H57NdO6
Molecular Weight694.05 g/mol
Exact Mass691.32
IUPAC Nametris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Nd+3]
InChIInChI=1S/3C11H19O2.Nd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3
InChIKeyWETQXLXLMOUZAT-UHFFFAOYSA-N
XLogP7.26
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.05
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)?
The IUPAC name of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+) (CID 174851540) is tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+).
What is the SMILES notation for tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)?
The canonical SMILES for tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+) is [CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Nd+3].
What is the InChIKey of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)?
The InChIKey is WETQXLXLMOUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H19O2.Nd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3.
What are the key properties of tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)?
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+) has a molecular weight of 694.05 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+) is sourced from PubChem (CID 174851540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).