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

C114H236N3OTi — CID 21463940

IUPACtris(dioctadecylazanide);hexan-1-ol;titanium(3+)
SMILESCCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCO.[Ti+3]
InChIInChI=1S/3C36H74N.C6H14O.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;1-2-3-4-5-6-7;/h3*3-36H2,1-2H3;7H,2-6H2,1H3;/q3*-1;;+3
InChIKeyYPKZQPJCBSGMKW-UHFFFAOYSA-N
MW1713.03 g/mol
LogP43.21
Rot. Bonds106

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

tris(dioctadecylazanide);hexan-1-ol;titanium(3+) (PubChem CID 21463940) has the molecular formula C114H236N3OTi and a molecular weight of 1713.03 g/mol. Its IUPAC name is tris(dioctadecylazanide);hexan-1-ol;titanium(3+).

Molecular Properties

Compound Nametris(dioctadecylazanide);hexan-1-ol;titanium(3+)
PubChem CID21463940
Molecular FormulaC114H236N3OTi
Molecular Weight1713.03 g/mol
Exact Mass1711.80
IUPAC Nametris(dioctadecylazanide);hexan-1-ol;titanium(3+)
SMILESCCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCO.[Ti+3]
InChIInChI=1S/3C36H74N.C6H14O.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;1-2-3-4-5-6-7;/h3*3-36H2,1-2H3;7H,2-6H2,1H3;/q3*-1;;+3
InChIKeyYPKZQPJCBSGMKW-UHFFFAOYSA-N
XLogP43.21
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds106
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001713.03
LogP ≤ 543.21
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

10-(Dibutylamino)decan-1-ol
CID 220009
12-(Diethylamino)dodecan-1-ol
CID 22218520
n,n-Dibutylundecanolamine
CID 87317390
11-(Dihexylamino)undecan-1-ol
CID 219366
11-(Dibutylamino)undecan-1-ol
CID 258653
Ethyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 91122577
Hydroxy ethyl methyl hexadecyl amine
CID 129801315
11-hydroxy-N,N,N-trioctylundecan-1-aminium bromide
CID 138374130
9-(Dibutylamino)nonan-1-ol
CID 221533
8-(Dibutylamino)octan-1-ol
CID 221532
15-(Dimethylamino)pentadecan-1-ol
CID 10564067
Triethyl(12-hydroxydodecyl)azanium
CID 10570920

Frequently Asked Questions

What is the IUPAC name of tris(dioctadecylazanide);hexan-1-ol;titanium(3+)?
The IUPAC name of tris(dioctadecylazanide);hexan-1-ol;titanium(3+) (CID 21463940) is tris(dioctadecylazanide);hexan-1-ol;titanium(3+).
What is the SMILES notation for tris(dioctadecylazanide);hexan-1-ol;titanium(3+)?
The canonical SMILES for tris(dioctadecylazanide);hexan-1-ol;titanium(3+) is CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N-]CCCCCCCCCCCCCCCCCC.CCCCCCO.[Ti+3].
What is the InChIKey of tris(dioctadecylazanide);hexan-1-ol;titanium(3+)?
The InChIKey is YPKZQPJCBSGMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H74N.C6H14O.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;1-2-3-4-5-6-7;/h3*3-36H2,1-2H3;7H,2-6H2,1H3;/q3*-1;;+3.
What are the key properties of tris(dioctadecylazanide);hexan-1-ol;titanium(3+)?
tris(dioctadecylazanide);hexan-1-ol;titanium(3+) has a molecular weight of 1713.03 g/mol, XLogP of 43.21, 106 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dioctadecylazanide);hexan-1-ol;titanium(3+) is sourced from PubChem (CID 21463940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).