hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))

C26H68N6O2Ti2 — CID 173312153

IUPAChexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))
SMILESCCCCC(CC)CO.CCCCCCO.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.[Ti+3].[Ti+3]
InChIInChI=1S/C8H18O.C6H14O.6C2H6N.2Ti/c1-3-5-6-8(4-2)7-9;1-2-3-4-5-6-7;6*1-3-2;;/h8-9H,3-7H2,1-2H3;7H,2-6H2,1H3;6*1-2H3;;/q;;6*-1;2*+3
InChIKeyRYOKJZLVZOMEDF-UHFFFAOYSA-N
MW592.60 g/mol
LogP7.47
Rot. Bonds9

About hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))

hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)) (PubChem CID 173312153) has the molecular formula C26H68N6O2Ti2 and a molecular weight of 592.60 g/mol. Its IUPAC name is hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)).

Molecular Properties

Compound Namehexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))
PubChem CID173312153
Molecular FormulaC26H68N6O2Ti2
Molecular Weight592.60 g/mol
Exact Mass592.44
IUPAC Namehexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))
SMILESCCCCC(CC)CO.CCCCCCO.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.[Ti+3].[Ti+3]
InChIInChI=1S/C8H18O.C6H14O.6C2H6N.2Ti/c1-3-5-6-8(4-2)7-9;1-2-3-4-5-6-7;6*1-3-2;;/h8-9H,3-7H2,1-2H3;7H,2-6H2,1H3;6*1-2H3;;/q;;6*-1;2*+3
InChIKeyRYOKJZLVZOMEDF-UHFFFAOYSA-N
XLogP7.47
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)) with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethyldodecan-1-ol
CID 545553
2-decylhexane-1,6-diol
CID 141462709
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
CID 159249113
CID 159249113
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate
CID 158610217
4-ethyldecan-1-ol
CID 91002231
4-ethyltridecan-1-ol
CID 20550506
11-octylicosan-1-ol
CID 162349984

Frequently Asked Questions

What is the IUPAC name of hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))?
The IUPAC name of hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)) (CID 173312153) is hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)).
What is the SMILES notation for hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))?
The canonical SMILES for hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)) is CCCCC(CC)CO.CCCCCCO.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.[Ti+3].[Ti+3].
What is the InChIKey of hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))?
The InChIKey is RYOKJZLVZOMEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H14O.6C2H6N.2Ti/c1-3-5-6-8(4-2)7-9;1-2-3-4-5-6-7;6*1-3-2;;/h8-9H,3-7H2,1-2H3;7H,2-6H2,1H3;6*1-2H3;;/q;;6*-1;2*+3.
What are the key properties of hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))?
hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)) has a molecular weight of 592.60 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+)) is sourced from PubChem (CID 173312153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).