dibutyl-octadecyl-tetradecan-5-ylazanium

C40H84N+ — CID 87948519

IUPACdibutyl-octadecyl-tetradecan-5-ylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)C(CCCC)CCCCCCCCC
InChIInChI=1S/C40H84N/c1-6-11-16-18-20-21-22-23-24-25-26-27-28-30-32-34-39-41(37-14-9-4,38-15-10-5)40(35-13-8-3)36-33-31-29-19-17-12-7-2/h40H,6-39H2,1-5H3/q+1
InChIKeyZURSHBXKGRPIAB-UHFFFAOYSA-N
MW579.12 g/mol
LogP14.36
Rot. Bonds35

About dibutyl-octadecyl-tetradecan-5-ylazanium

dibutyl-octadecyl-tetradecan-5-ylazanium (PubChem CID 87948519) has the molecular formula C40H84N+ and a molecular weight of 579.12 g/mol. Its IUPAC name is dibutyl-octadecyl-tetradecan-5-ylazanium.

Molecular Properties

Compound Namedibutyl-octadecyl-tetradecan-5-ylazanium
PubChem CID87948519
Molecular FormulaC40H84N+
Molecular Weight579.12 g/mol
Exact Mass578.66
IUPAC Namedibutyl-octadecyl-tetradecan-5-ylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)C(CCCC)CCCCCCCCC
InChIInChI=1S/C40H84N/c1-6-11-16-18-20-21-22-23-24-25-26-27-28-30-32-34-39-41(37-14-9-4,38-15-10-5)40(35-13-8-3)36-33-31-29-19-17-12-7-2/h40H,6-39H2,1-5H3/q+1
InChIKeyZURSHBXKGRPIAB-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 514.36
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

tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide
CID 22461608
tris-decyl(dodecan-3-yl)azanium
CID 157450387
dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
CID 174457034
tributyl(heptan-3-yl)azanium hydroxide
CID 87346381
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
CID 87306483
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
decan-5-yl(trimethyl)azanium
CID 71390285
tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
CID 87746086
methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide
CID 139891428
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812

Frequently Asked Questions

What is the IUPAC name of dibutyl-octadecyl-tetradecan-5-ylazanium?
The IUPAC name of dibutyl-octadecyl-tetradecan-5-ylazanium (CID 87948519) is dibutyl-octadecyl-tetradecan-5-ylazanium.
What is the SMILES notation for dibutyl-octadecyl-tetradecan-5-ylazanium?
The canonical SMILES for dibutyl-octadecyl-tetradecan-5-ylazanium is CCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)C(CCCC)CCCCCCCCC.
What is the InChIKey of dibutyl-octadecyl-tetradecan-5-ylazanium?
The InChIKey is ZURSHBXKGRPIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N/c1-6-11-16-18-20-21-22-23-24-25-26-27-28-30-32-34-39-41(37-14-9-4,38-15-10-5)40(35-13-8-3)36-33-31-29-19-17-12-7-2/h40H,6-39H2,1-5H3/q+1.
What are the key properties of dibutyl-octadecyl-tetradecan-5-ylazanium?
dibutyl-octadecyl-tetradecan-5-ylazanium has a molecular weight of 579.12 g/mol, XLogP of 14.36, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-octadecyl-tetradecan-5-ylazanium is sourced from PubChem (CID 87948519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).