pentyl-tri(tridecyl)azanium

C44H92N+ — CID 87897500

IUPACpentyl-tri(tridecyl)azanium
SMILESCCCCCCCCCCCCC[N+](CCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C44H92N/c1-5-9-13-16-19-22-25-28-31-34-38-42-45(41-37-12-8-4,43-39-35-32-29-26-23-20-17-14-10-6-2)44-40-36-33-30-27-24-21-18-15-11-7-3/h5-44H2,1-4H3/q+1
InChIKeyBARJCTYSIAPROA-UHFFFAOYSA-N
MW635.23 g/mol
LogP15.93
Rot. Bonds40

About pentyl-tri(tridecyl)azanium

pentyl-tri(tridecyl)azanium (PubChem CID 87897500) has the molecular formula C44H92N+ and a molecular weight of 635.23 g/mol. Its IUPAC name is pentyl-tri(tridecyl)azanium.

Molecular Properties

Compound Namepentyl-tri(tridecyl)azanium
PubChem CID87897500
Molecular FormulaC44H92N+
Molecular Weight635.23 g/mol
Exact Mass634.72
IUPAC Namepentyl-tri(tridecyl)azanium
SMILESCCCCCCCCCCCCC[N+](CCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C44H92N/c1-5-9-13-16-19-22-25-28-31-34-38-42-45(41-37-12-8-4,43-39-35-32-29-26-23-20-17-14-10-6-2)44-40-36-33-30-27-24-21-18-15-11-7-3/h5-44H2,1-4H3/q+1
InChIKeyBARJCTYSIAPROA-UHFFFAOYSA-N
XLogP15.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.23
LogP ≤ 515.93
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

octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of pentyl-tri(tridecyl)azanium?
The IUPAC name of pentyl-tri(tridecyl)azanium (CID 87897500) is pentyl-tri(tridecyl)azanium.
What is the SMILES notation for pentyl-tri(tridecyl)azanium?
The canonical SMILES for pentyl-tri(tridecyl)azanium is CCCCCCCCCCCCC[N+](CCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of pentyl-tri(tridecyl)azanium?
The InChIKey is BARJCTYSIAPROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92N/c1-5-9-13-16-19-22-25-28-31-34-38-42-45(41-37-12-8-4,43-39-35-32-29-26-23-20-17-14-10-6-2)44-40-36-33-30-27-24-21-18-15-11-7-3/h5-44H2,1-4H3/q+1.
What are the key properties of pentyl-tri(tridecyl)azanium?
pentyl-tri(tridecyl)azanium has a molecular weight of 635.23 g/mol, XLogP of 15.93, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl-tri(tridecyl)azanium is sourced from PubChem (CID 87897500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).