tridodecyl(pentadecyl)azanium

C51H106N+ — CID 87808406

IUPACtridodecyl(pentadecyl)azanium
SMILESCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C51H106N/c1-5-9-13-17-21-25-29-30-31-35-39-43-47-51-52(48-44-40-36-32-26-22-18-14-10-6-2,49-45-41-37-33-27-23-19-15-11-7-3)50-46-42-38-34-28-24-20-16-12-8-4/h5-51H2,1-4H3/q+1
InChIKeyCPXWYJYRCWMMCO-UHFFFAOYSA-N
MW733.42 g/mol
LogP18.66
Rot. Bonds47

About tridodecyl(pentadecyl)azanium

tridodecyl(pentadecyl)azanium (PubChem CID 87808406) has the molecular formula C51H106N+ and a molecular weight of 733.42 g/mol. Its IUPAC name is tridodecyl(pentadecyl)azanium.

Molecular Properties

Compound Nametridodecyl(pentadecyl)azanium
PubChem CID87808406
Molecular FormulaC51H106N+
Molecular Weight733.42 g/mol
Exact Mass732.83
IUPAC Nametridodecyl(pentadecyl)azanium
SMILESCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C51H106N/c1-5-9-13-17-21-25-29-30-31-35-39-43-47-51-52(48-44-40-36-32-26-22-18-14-10-6-2,49-45-41-37-33-27-23-19-15-11-7-3)50-46-42-38-34-28-24-20-16-12-8-4/h5-51H2,1-4H3/q+1
InChIKeyCPXWYJYRCWMMCO-UHFFFAOYSA-N
XLogP18.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.42
LogP ≤ 518.66
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
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
heptyl-tri(undecyl)azanium
CID 87808112
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 tridodecyl(pentadecyl)azanium?
The IUPAC name of tridodecyl(pentadecyl)azanium (CID 87808406) is tridodecyl(pentadecyl)azanium.
What is the SMILES notation for tridodecyl(pentadecyl)azanium?
The canonical SMILES for tridodecyl(pentadecyl)azanium is CCCCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of tridodecyl(pentadecyl)azanium?
The InChIKey is CPXWYJYRCWMMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H106N/c1-5-9-13-17-21-25-29-30-31-35-39-43-47-51-52(48-44-40-36-32-26-22-18-14-10-6-2,49-45-41-37-33-27-23-19-15-11-7-3)50-46-42-38-34-28-24-20-16-12-8-4/h5-51H2,1-4H3/q+1.
What are the key properties of tridodecyl(pentadecyl)azanium?
tridodecyl(pentadecyl)azanium has a molecular weight of 733.42 g/mol, XLogP of 18.66, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl(pentadecyl)azanium is sourced from PubChem (CID 87808406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).