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

C116H240N3OTi — CID 21464039

IUPACtris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)
SMILESCCCCC(CC)CO.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.[Ti+3]
InChIInChI=1S/3C36H74N.C8H18O.Ti/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-8(4-2)7-9;/h3*3-36H2,1-2H3;8-9H,3-7H2,1-2H3;/q3*-1;;+3
InChIKeySPSVQRQEEOFGMJ-UHFFFAOYSA-N
MW1741.08 g/mol
LogP43.84
Rot. Bonds107

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

tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+) (PubChem CID 21464039) has the molecular formula C116H240N3OTi and a molecular weight of 1741.08 g/mol. Its IUPAC name is tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+).

Molecular Properties

Compound Nametris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)
PubChem CID21464039
Molecular FormulaC116H240N3OTi
Molecular Weight1741.08 g/mol
Exact Mass1739.83
IUPAC Nametris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)
SMILESCCCCC(CC)CO.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.[Ti+3]
InChIInChI=1S/3C36H74N.C8H18O.Ti/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-8(4-2)7-9;/h3*3-36H2,1-2H3;8-9H,3-7H2,1-2H3;/q3*-1;;+3
InChIKeySPSVQRQEEOFGMJ-UHFFFAOYSA-N
XLogP43.84
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds107
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001741.08
LogP ≤ 543.84
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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Related Compounds

Tris(dihexylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 19785743
8-[Methyl(pentyl)amino]-7-[[methyl(pentyl)amino]methyl]octan-1-ol
CID 21130712
Tris(dipropylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 21463914
Butan-1-ol;tris(didecylazanide);titanium(3+)
CID 21463923
Decan-1-ol;tris(dibutylazanide);titanium(3+)
CID 21463928
Tris(dibutylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 21463935
Tris(dihexylazanide);hexan-1-ol;titanium(3+)
CID 21463939
Tris(dioctadecylazanide);hexan-1-ol;titanium(3+)
CID 21463940
Decan-1-ol;tris(dihexylazanide);titanium(3+)
CID 21463949
Tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 21463956
Butan-1-ol;tris(dioctylazanide);titanium(3+)
CID 21463974
Decan-1-ol;tris(dioctadecylazanide);titanium(3+)
CID 21463984

Frequently Asked Questions

What is the IUPAC name of tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)?
The IUPAC name of tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+) (CID 21464039) is tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+).
What is the SMILES notation for tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)?
The canonical SMILES for tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+) is CCCCC(CC)CO.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.[Ti+3].
What is the InChIKey of tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)?
The InChIKey is SPSVQRQEEOFGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H74N.C8H18O.Ti/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-8(4-2)7-9;/h3*3-36H2,1-2H3;8-9H,3-7H2,1-2H3;/q3*-1;;+3.
What are the key properties of tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)?
tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+) has a molecular weight of 1741.08 g/mol, XLogP of 43.84, 107 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+) is sourced from PubChem (CID 21464039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).