tris(dihexylazanide);hexan-1-ol;titanium(3+)

C42H92N3OTi — CID 21463939

IUPACtris(dihexylazanide);hexan-1-ol;titanium(3+)
SMILESCCCCCCO.CCCCCC[N-]CCCCCC.CCCCCC[N-]CCCCCC.CCCCCC[N-]CCCCCC.[Ti+3]
InChIInChI=1S/3C12H26N.C6H14O.Ti/c3*1-3-5-7-9-11-13-12-10-8-6-4-2;1-2-3-4-5-6-7;/h3*3-12H2,1-2H3;7H,2-6H2,1H3;/q3*-1;;+3
InChIKeyBJDRBQPAKQUBGX-UHFFFAOYSA-N
MW703.09 g/mol
LogP15.12
Rot. Bonds34

About tris(dihexylazanide);hexan-1-ol;titanium(3+)

tris(dihexylazanide);hexan-1-ol;titanium(3+) (PubChem CID 21463939) has the molecular formula C42H92N3OTi and a molecular weight of 703.09 g/mol. Its IUPAC name is tris(dihexylazanide);hexan-1-ol;titanium(3+).

Molecular Properties

Compound Nametris(dihexylazanide);hexan-1-ol;titanium(3+)
PubChem CID21463939
Molecular FormulaC42H92N3OTi
Molecular Weight703.09 g/mol
Exact Mass702.67
IUPAC Nametris(dihexylazanide);hexan-1-ol;titanium(3+)
SMILESCCCCCCO.CCCCCC[N-]CCCCCC.CCCCCC[N-]CCCCCC.CCCCCC[N-]CCCCCC.[Ti+3]
InChIInChI=1S/3C12H26N.C6H14O.Ti/c3*1-3-5-7-9-11-13-12-10-8-6-4-2;1-2-3-4-5-6-7;/h3*3-12H2,1-2H3;7H,2-6H2,1H3;/q3*-1;;+3
InChIKeyBJDRBQPAKQUBGX-UHFFFAOYSA-N
XLogP15.12
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.09
LogP ≤ 515.12
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(dihexylazanide);hexan-1-ol;titanium(3+)?
The IUPAC name of tris(dihexylazanide);hexan-1-ol;titanium(3+) (CID 21463939) is tris(dihexylazanide);hexan-1-ol;titanium(3+).
What is the SMILES notation for tris(dihexylazanide);hexan-1-ol;titanium(3+)?
The canonical SMILES for tris(dihexylazanide);hexan-1-ol;titanium(3+) is CCCCCCO.CCCCCC[N-]CCCCCC.CCCCCC[N-]CCCCCC.CCCCCC[N-]CCCCCC.[Ti+3].
What is the InChIKey of tris(dihexylazanide);hexan-1-ol;titanium(3+)?
The InChIKey is BJDRBQPAKQUBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H26N.C6H14O.Ti/c3*1-3-5-7-9-11-13-12-10-8-6-4-2;1-2-3-4-5-6-7;/h3*3-12H2,1-2H3;7H,2-6H2,1H3;/q3*-1;;+3.
What are the key properties of tris(dihexylazanide);hexan-1-ol;titanium(3+)?
tris(dihexylazanide);hexan-1-ol;titanium(3+) has a molecular weight of 703.09 g/mol, XLogP of 15.12, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dihexylazanide);hexan-1-ol;titanium(3+) is sourced from PubChem (CID 21463939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).