trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide

C23H49INO2+ — CID 133108690

IUPACtrimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.I
InChIInChI=1S/C23H48NO2.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4;/h5-22H2,1-4H3;1H/q+1;
InChIKeyZCPNUVKSRUXQOL-UHFFFAOYSA-N
MW498.55 g/mol
LogP7.12
Rot. Bonds19

About trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide

trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide (PubChem CID 133108690) has the molecular formula C23H49INO2+ and a molecular weight of 498.55 g/mol. Its IUPAC name is trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide.

Molecular Properties

Compound Nametrimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
PubChem CID133108690
Molecular FormulaC23H49INO2+
Molecular Weight498.55 g/mol
Exact Mass498.28
IUPAC Nametrimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.I
InChIInChI=1S/C23H48NO2.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4;/h5-22H2,1-4H3;1H/q+1;
InChIKeyZCPNUVKSRUXQOL-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
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
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide?
The IUPAC name of trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide (CID 133108690) is trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide.
What is the SMILES notation for trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide?
The canonical SMILES for trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.I.
What is the InChIKey of trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide?
The InChIKey is ZCPNUVKSRUXQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO2.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4;/h5-22H2,1-4H3;1H/q+1;.
What are the key properties of trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide?
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide has a molecular weight of 498.55 g/mol, XLogP of 7.12, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide is sourced from PubChem (CID 133108690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).