tributyl(2-hexadecanoyloxyethyl)azanium

C30H62NO2+ — CID 10951736

IUPACtributyl(2-hexadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C30H62NO2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-30(32)33-29-28-31(25-10-6-2,26-11-7-3)27-12-8-4/h5-29H2,1-4H3/q+1
InChIKeyKEQMXBBXYSYLKS-UHFFFAOYSA-N
MW468.83 g/mol
LogP9.23
Rot. Bonds26

About tributyl(2-hexadecanoyloxyethyl)azanium

tributyl(2-hexadecanoyloxyethyl)azanium (PubChem CID 10951736) has the molecular formula C30H62NO2+ and a molecular weight of 468.83 g/mol. Its IUPAC name is tributyl(2-hexadecanoyloxyethyl)azanium.

Molecular Properties

Compound Nametributyl(2-hexadecanoyloxyethyl)azanium
PubChem CID10951736
Molecular FormulaC30H62NO2+
Molecular Weight468.83 g/mol
Exact Mass468.48
IUPAC Nametributyl(2-hexadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C30H62NO2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-30(32)33-29-28-31(25-10-6-2,26-11-7-3)27-12-8-4/h5-29H2,1-4H3/q+1
InChIKeyKEQMXBBXYSYLKS-UHFFFAOYSA-N
XLogP9.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.83
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
CID 45110851
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
butyl pentacosanoate
CID 54548273

Frequently Asked Questions

What is the IUPAC name of tributyl(2-hexadecanoyloxyethyl)azanium?
The IUPAC name of tributyl(2-hexadecanoyloxyethyl)azanium (CID 10951736) is tributyl(2-hexadecanoyloxyethyl)azanium.
What is the SMILES notation for tributyl(2-hexadecanoyloxyethyl)azanium?
The canonical SMILES for tributyl(2-hexadecanoyloxyethyl)azanium is CCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl(2-hexadecanoyloxyethyl)azanium?
The InChIKey is KEQMXBBXYSYLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62NO2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-30(32)33-29-28-31(25-10-6-2,26-11-7-3)27-12-8-4/h5-29H2,1-4H3/q+1.
What are the key properties of tributyl(2-hexadecanoyloxyethyl)azanium?
tributyl(2-hexadecanoyloxyethyl)azanium has a molecular weight of 468.83 g/mol, XLogP of 9.23, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(2-hexadecanoyloxyethyl)azanium is sourced from PubChem (CID 10951736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).