tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)

C56H120N3OTi — CID 21463956

IUPACtris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)
SMILESCCCCC(CC)CO.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.[Ti+3]
InChIInChI=1S/3C16H34N.C8H18O.Ti/c3*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-6-8(4-2)7-9;/h3*3-16H2,1-2H3;8-9H,3-7H2,1-2H3;/q3*-1;;+3
InChIKeyCOZJKWOYQFLFKK-UHFFFAOYSA-N
MW899.46 g/mol
LogP20.44
Rot. Bonds47

About tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)

tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+) (PubChem CID 21463956) has the molecular formula C56H120N3OTi and a molecular weight of 899.46 g/mol. Its IUPAC name is tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+).

Molecular Properties

Compound Nametris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)
PubChem CID21463956
Molecular FormulaC56H120N3OTi
Molecular Weight899.46 g/mol
Exact Mass898.89
IUPAC Nametris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)
SMILESCCCCC(CC)CO.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.[Ti+3]
InChIInChI=1S/3C16H34N.C8H18O.Ti/c3*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-6-8(4-2)7-9;/h3*3-16H2,1-2H3;8-9H,3-7H2,1-2H3;/q3*-1;;+3
InChIKeyCOZJKWOYQFLFKK-UHFFFAOYSA-N
XLogP20.44
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.46
LogP ≤ 520.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)?
The IUPAC name of tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+) (CID 21463956) is tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+).
What is the SMILES notation for tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)?
The canonical SMILES for tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+) is CCCCC(CC)CO.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.[Ti+3].
What is the InChIKey of tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)?
The InChIKey is COZJKWOYQFLFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H34N.C8H18O.Ti/c3*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-6-8(4-2)7-9;/h3*3-16H2,1-2H3;8-9H,3-7H2,1-2H3;/q3*-1;;+3.
What are the key properties of tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)?
tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+) has a molecular weight of 899.46 g/mol, XLogP of 20.44, 47 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+) is sourced from PubChem (CID 21463956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).