bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium

C19H38NO5+ — CID 87165402

IUPACbis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
SMILESCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCC
InChIInChI=1S/C19H38NO5/c1-4-6-8-10-18(22)24-16-13-20(3,12-15-21)14-17-25-19(23)11-9-7-5-2/h21H,4-17H2,1-3H3/q+1
InChIKeyHFKADZKCGQTIEF-UHFFFAOYSA-N
MW360.52 g/mol
LogP2.67
Rot. Bonds16

About bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium

bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium (PubChem CID 87165402) has the molecular formula C19H38NO5+ and a molecular weight of 360.52 g/mol. Its IUPAC name is bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Namebis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
PubChem CID87165402
Molecular FormulaC19H38NO5+
Molecular Weight360.52 g/mol
Exact Mass360.27
IUPAC Namebis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
SMILESCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCC
InChIInChI=1S/C19H38NO5/c1-4-6-8-10-18(22)24-16-13-20(3,12-15-21)14-17-25-19(23)11-9-7-5-2/h21H,4-17H2,1-3H3/q+1
InChIKeyHFKADZKCGQTIEF-UHFFFAOYSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 175883266
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 151509953
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 134226715
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092

Frequently Asked Questions

What is the IUPAC name of bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
The IUPAC name of bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium (CID 87165402) is bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium is CCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCC.
What is the InChIKey of bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
The InChIKey is HFKADZKCGQTIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO5/c1-4-6-8-10-18(22)24-16-13-20(3,12-15-21)14-17-25-19(23)11-9-7-5-2/h21H,4-17H2,1-3H3/q+1.
What are the key properties of bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium has a molecular weight of 360.52 g/mol, XLogP of 2.67, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 87165402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).