tetrakis-decylazanium;trihydrochloride

C40H87Cl3N+ — CID 173223553

IUPACtetrakis-decylazanium;trihydrochloride
SMILESCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC.Cl.Cl.Cl
InChIInChI=1S/C40H84N.3ClH/c1-5-9-13-17-21-25-29-33-37-41(38-34-30-26-22-18-14-10-6-2,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4;;;/h5-40H2,1-4H3;3*1H/q+1;;;
InChIKeyUOXOKVJEABIIOJ-UHFFFAOYSA-N
MW688.50 g/mol
LogP15.63
Rot. Bonds36

About tetrakis-decylazanium;trihydrochloride

tetrakis-decylazanium;trihydrochloride (PubChem CID 173223553) has the molecular formula C40H87Cl3N+ and a molecular weight of 688.50 g/mol. Its IUPAC name is tetrakis-decylazanium;trihydrochloride.

Molecular Properties

Compound Nametetrakis-decylazanium;trihydrochloride
PubChem CID173223553
Molecular FormulaC40H87Cl3N+
Molecular Weight688.50 g/mol
Exact Mass686.59
IUPAC Nametetrakis-decylazanium;trihydrochloride
SMILESCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC.Cl.Cl.Cl
InChIInChI=1S/C40H84N.3ClH/c1-5-9-13-17-21-25-29-33-37-41(38-34-30-26-22-18-14-10-6-2,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4;;;/h5-40H2,1-4H3;3*1H/q+1;;;
InChIKeyUOXOKVJEABIIOJ-UHFFFAOYSA-N
XLogP15.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.50
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetraheptylazanium;hydrobromide;hydrochloride
CID 175577779
tetraoctylazanium;hydrobromide;hydrochloride
CID 87961078
heptyl(tripentyl)azanium
CID 87447622
octyl-tri(pentadecyl)azanium
CID 87809127
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
trihexyl(nonyl)azanium
CID 87777679
heptyl-tri(undecyl)azanium
CID 87808112

Frequently Asked Questions

What is the IUPAC name of tetrakis-decylazanium;trihydrochloride?
The IUPAC name of tetrakis-decylazanium;trihydrochloride (CID 173223553) is tetrakis-decylazanium;trihydrochloride.
What is the SMILES notation for tetrakis-decylazanium;trihydrochloride?
The canonical SMILES for tetrakis-decylazanium;trihydrochloride is CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC.Cl.Cl.Cl.
What is the InChIKey of tetrakis-decylazanium;trihydrochloride?
The InChIKey is UOXOKVJEABIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N.3ClH/c1-5-9-13-17-21-25-29-33-37-41(38-34-30-26-22-18-14-10-6-2,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4;;;/h5-40H2,1-4H3;3*1H/q+1;;;.
What are the key properties of tetrakis-decylazanium;trihydrochloride?
tetrakis-decylazanium;trihydrochloride has a molecular weight of 688.50 g/mol, XLogP of 15.63, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis-decylazanium;trihydrochloride is sourced from PubChem (CID 173223553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).