bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide

C39H78INO5 — CID 142652689

IUPACbis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C39H78NO5.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-36-33-40(3,32-35-41)34-37-45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h41H,4-37H2,1-3H3;1H/q+1;/p-1
InChIKeyCPHOLUFMLPZLNO-UHFFFAOYSA-M
MW767.96 g/mol
LogP7.48
Rot. Bonds36

About bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide

bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide (PubChem CID 142652689) has the molecular formula C39H78INO5 and a molecular weight of 767.96 g/mol. Its IUPAC name is bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide.

Molecular Properties

Compound Namebis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
PubChem CID142652689
Molecular FormulaC39H78INO5
Molecular Weight767.96 g/mol
Exact Mass767.49
IUPAC Namebis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C39H78NO5.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-36-33-40(3,32-35-41)34-37-45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h41H,4-37H2,1-3H3;1H/q+1;/p-1
InChIKeyCPHOLUFMLPZLNO-UHFFFAOYSA-M
XLogP7.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
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-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide?
The IUPAC name of bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide (CID 142652689) is bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide.
What is the SMILES notation for bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide?
The canonical SMILES for bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide is CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCC.[I-].
What is the InChIKey of bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide?
The InChIKey is CPHOLUFMLPZLNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H78NO5.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-36-33-40(3,32-35-41)34-37-45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h41H,4-37H2,1-3H3;1H/q+1;/p-1.
What are the key properties of bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide?
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide has a molecular weight of 767.96 g/mol, XLogP of 7.48, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide is sourced from PubChem (CID 142652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).