tris(dioctylazanide);methanol;titanium(3+)

C49H106N3OTi — CID 21464044

IUPACtris(dioctylazanide);methanol;titanium(3+)
SMILESCCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CO.[Ti+3]
InChIInChI=1S/3C16H34N.CH4O.Ti/c3*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2;/h3*3-16H2,1-2H3;2H,1H3;/q3*-1;;+3
InChIKeyLONCRNDVBGBHNM-UHFFFAOYSA-N
MW801.27 g/mol
LogP17.85
Rot. Bonds42

About tris(dioctylazanide);methanol;titanium(3+)

tris(dioctylazanide);methanol;titanium(3+) (PubChem CID 21464044) has the molecular formula C49H106N3OTi and a molecular weight of 801.27 g/mol. Its IUPAC name is tris(dioctylazanide);methanol;titanium(3+).

Molecular Properties

Compound Nametris(dioctylazanide);methanol;titanium(3+)
PubChem CID21464044
Molecular FormulaC49H106N3OTi
Molecular Weight801.27 g/mol
Exact Mass800.78
IUPAC Nametris(dioctylazanide);methanol;titanium(3+)
SMILESCCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CO.[Ti+3]
InChIInChI=1S/3C16H34N.CH4O.Ti/c3*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2;/h3*3-16H2,1-2H3;2H,1H3;/q3*-1;;+3
InChIKeyLONCRNDVBGBHNM-UHFFFAOYSA-N
XLogP17.85
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.27
LogP ≤ 517.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze tris(dioctylazanide);methanol;titanium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium dioctylazanide
CID 87162823
tetrakis(didecylazanide);ruthenium(4+)
CID 172817339
bis(didecylazanide);titanium(4+);dichloride
CID 162188453
bis(dihexylazanide);neodymium;hydrochloride
CID 87163649
bis(dioctylazanide);neodymium;hydrochloride
CID 87163726
bis(dihexylazanide);neodymium(3+);bromide
CID 172683698
chlorotitanium(1+);dioctylazanide
CID 174285151
methanol;undecane
CID 161373911
cesium dibutylazanide
CID 161226545
hexadecane;methanol;hydrate
CID 87350275
potassium hydroxy(icosyl)azanide
CID 87125688
aluminum;lithium;bis(dibutylazanide);hydride
CID 19967643

Frequently Asked Questions

What is the IUPAC name of tris(dioctylazanide);methanol;titanium(3+)?
The IUPAC name of tris(dioctylazanide);methanol;titanium(3+) (CID 21464044) is tris(dioctylazanide);methanol;titanium(3+).
What is the SMILES notation for tris(dioctylazanide);methanol;titanium(3+)?
The canonical SMILES for tris(dioctylazanide);methanol;titanium(3+) is CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CCCCCCCC[N-]CCCCCCCC.CO.[Ti+3].
What is the InChIKey of tris(dioctylazanide);methanol;titanium(3+)?
The InChIKey is LONCRNDVBGBHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H34N.CH4O.Ti/c3*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2;/h3*3-16H2,1-2H3;2H,1H3;/q3*-1;;+3.
What are the key properties of tris(dioctylazanide);methanol;titanium(3+)?
tris(dioctylazanide);methanol;titanium(3+) has a molecular weight of 801.27 g/mol, XLogP of 17.85, 42 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dioctylazanide);methanol;titanium(3+) is sourced from PubChem (CID 21464044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).