2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide

C21H46INO2 — CID 45281167

IUPAC2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIInChI=1S/C21H46NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)20-22(2,3)18-19-23;/h21,23-24H,4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyRESAZCYZHZRIHJ-UHFFFAOYSA-M
MW471.51 g/mol
LogP1.90
Rot. Bonds18

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

2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide (PubChem CID 45281167) has the molecular formula C21H46INO2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide.

Molecular Properties

Compound Name2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide
PubChem CID45281167
Molecular FormulaC21H46INO2
Molecular Weight471.51 g/mol
Exact Mass471.26
IUPAC Name2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIInChI=1S/C21H46NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)20-22(2,3)18-19-23;/h21,23-24H,4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyRESAZCYZHZRIHJ-UHFFFAOYSA-M
XLogP1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
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-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide?
The IUPAC name of 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide (CID 45281167) is 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide.
What is the SMILES notation for 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide?
The canonical SMILES for 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide is CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-].
What is the InChIKey of 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide?
The InChIKey is RESAZCYZHZRIHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H46NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)20-22(2,3)18-19-23;/h21,23-24H,4-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide?
2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide has a molecular weight of 471.51 g/mol, XLogP of 1.90, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide is sourced from PubChem (CID 45281167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).