2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide

C22H48INO2 — CID 19965958

IUPAC2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCOCC[N+](C)(C)CCO.[I-]
InChIInChI=1S/C22H48NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22-19-23(2,3)18-20-24;/h24H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyFQRRSTOSUZUHEF-UHFFFAOYSA-M
MW485.54 g/mol
LogP2.56
Rot. Bonds20

About 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide

2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide (PubChem CID 19965958) has the molecular formula C22H48INO2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide.

Molecular Properties

Compound Name2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide
PubChem CID19965958
Molecular FormulaC22H48INO2
Molecular Weight485.54 g/mol
Exact Mass485.27
IUPAC Name2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCOCC[N+](C)(C)CCO.[I-]
InChIInChI=1S/C22H48NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22-19-23(2,3)18-20-24;/h24H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyFQRRSTOSUZUHEF-UHFFFAOYSA-M
XLogP2.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide?
The IUPAC name of 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide (CID 19965958) is 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide.
What is the SMILES notation for 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide?
The canonical SMILES for 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide is CCCCCCCCCCCCCCCCOCC[N+](C)(C)CCO.[I-].
What is the InChIKey of 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide?
The InChIKey is FQRRSTOSUZUHEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22-19-23(2,3)18-20-24;/h24H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide?
2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide has a molecular weight of 485.54 g/mol, XLogP of 2.56, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxyethyl-(2-hydroxyethyl)-dimethylazanium iodide is sourced from PubChem (CID 19965958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).