methyl-tris(2-octanoyloxyethyl)azanium

C31H60NO6+ — CID 57212063

IUPACmethyl-tris(2-octanoyloxyethyl)azanium
SMILESCCCCCCCC(=O)OCC[N+](C)(CCOC(=O)CCCCCCC)CCOC(=O)CCCCCCC
InChIInChI=1S/C31H60NO6/c1-5-8-11-14-17-20-29(33)36-26-23-32(4,24-27-37-30(34)21-18-15-12-9-6-2)25-28-38-31(35)22-19-16-13-10-7-3/h5-28H2,1-4H3/q+1
InChIKeyMVVMFKOOLSBVBM-UHFFFAOYSA-N
MW542.82 g/mol
LogP7.14
Rot. Bonds27

About methyl-tris(2-octanoyloxyethyl)azanium

methyl-tris(2-octanoyloxyethyl)azanium (PubChem CID 57212063) has the molecular formula C31H60NO6+ and a molecular weight of 542.82 g/mol. Its IUPAC name is methyl-tris(2-octanoyloxyethyl)azanium.

Molecular Properties

Compound Namemethyl-tris(2-octanoyloxyethyl)azanium
PubChem CID57212063
Molecular FormulaC31H60NO6+
Molecular Weight542.82 g/mol
Exact Mass542.44
IUPAC Namemethyl-tris(2-octanoyloxyethyl)azanium
SMILESCCCCCCCC(=O)OCC[N+](C)(CCOC(=O)CCCCCCC)CCOC(=O)CCCCCCC
InChIInChI=1S/C31H60NO6/c1-5-8-11-14-17-20-29(33)36-26-23-32(4,24-27-37-30(34)21-18-15-12-9-6-2)25-28-38-31(35)22-19-16-13-10-7-3/h5-28H2,1-4H3/q+1
InChIKeyMVVMFKOOLSBVBM-UHFFFAOYSA-N
XLogP7.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.82
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
CID 167387721
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 134226715
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305

Frequently Asked Questions

What is the IUPAC name of methyl-tris(2-octanoyloxyethyl)azanium?
The IUPAC name of methyl-tris(2-octanoyloxyethyl)azanium (CID 57212063) is methyl-tris(2-octanoyloxyethyl)azanium.
What is the SMILES notation for methyl-tris(2-octanoyloxyethyl)azanium?
The canonical SMILES for methyl-tris(2-octanoyloxyethyl)azanium is CCCCCCCC(=O)OCC[N+](C)(CCOC(=O)CCCCCCC)CCOC(=O)CCCCCCC.
What is the InChIKey of methyl-tris(2-octanoyloxyethyl)azanium?
The InChIKey is MVVMFKOOLSBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60NO6/c1-5-8-11-14-17-20-29(33)36-26-23-32(4,24-27-37-30(34)21-18-15-12-9-6-2)25-28-38-31(35)22-19-16-13-10-7-3/h5-28H2,1-4H3/q+1.
What are the key properties of methyl-tris(2-octanoyloxyethyl)azanium?
methyl-tris(2-octanoyloxyethyl)azanium has a molecular weight of 542.82 g/mol, XLogP of 7.14, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris(2-octanoyloxyethyl)azanium is sourced from PubChem (CID 57212063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).