3-hydroxypropyl-methyl-dioctylazanium iodide

C20H44INO — CID 139954338

IUPAC3-hydroxypropyl-methyl-dioctylazanium iodide
SMILESCCCCCCCC[N+](C)(CCCO)CCCCCCCC.[I-]
InChIInChI=1S/C20H44NO.HI/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2;/h22H,4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyOUHLIWDYYCTKHW-UHFFFAOYSA-M
MW441.48 g/mol
LogP2.54
Rot. Bonds17

About 3-hydroxypropyl-methyl-dioctylazanium iodide

3-hydroxypropyl-methyl-dioctylazanium iodide (PubChem CID 139954338) has the molecular formula C20H44INO and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-hydroxypropyl-methyl-dioctylazanium iodide.

Molecular Properties

Compound Name3-hydroxypropyl-methyl-dioctylazanium iodide
PubChem CID139954338
Molecular FormulaC20H44INO
Molecular Weight441.48 g/mol
Exact Mass441.25
IUPAC Name3-hydroxypropyl-methyl-dioctylazanium iodide
SMILESCCCCCCCC[N+](C)(CCCO)CCCCCCCC.[I-]
InChIInChI=1S/C20H44NO.HI/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2;/h22H,4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyOUHLIWDYYCTKHW-UHFFFAOYSA-M
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-methyl-dioctylazanium iodide?
The IUPAC name of 3-hydroxypropyl-methyl-dioctylazanium iodide (CID 139954338) is 3-hydroxypropyl-methyl-dioctylazanium iodide.
What is the SMILES notation for 3-hydroxypropyl-methyl-dioctylazanium iodide?
The canonical SMILES for 3-hydroxypropyl-methyl-dioctylazanium iodide is CCCCCCCC[N+](C)(CCCO)CCCCCCCC.[I-].
What is the InChIKey of 3-hydroxypropyl-methyl-dioctylazanium iodide?
The InChIKey is OUHLIWDYYCTKHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44NO.HI/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2;/h22H,4-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-hydroxypropyl-methyl-dioctylazanium iodide?
3-hydroxypropyl-methyl-dioctylazanium iodide has a molecular weight of 441.48 g/mol, XLogP of 2.54, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-methyl-dioctylazanium iodide is sourced from PubChem (CID 139954338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).