4-hydroxybutyl-methyl-dioctylazanium

C21H46NO+ — CID 139954399

IUPAC4-hydroxybutyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCO)CCCCCCCC
InChIInChI=1S/C21H46NO/c1-4-6-8-10-12-14-18-22(3,20-16-17-21-23)19-15-13-11-9-7-5-2/h23H,4-21H2,1-3H3/q+1
InChIKeyDIMMJMZGJPKJRI-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.93
Rot. Bonds18

About 4-hydroxybutyl-methyl-dioctylazanium

4-hydroxybutyl-methyl-dioctylazanium (PubChem CID 139954399) has the molecular formula C21H46NO+ and a molecular weight of 328.61 g/mol. Its IUPAC name is 4-hydroxybutyl-methyl-dioctylazanium.

Molecular Properties

Compound Name4-hydroxybutyl-methyl-dioctylazanium
PubChem CID139954399
Molecular FormulaC21H46NO+
Molecular Weight328.61 g/mol
Exact Mass328.36
IUPAC Name4-hydroxybutyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCO)CCCCCCCC
InChIInChI=1S/C21H46NO/c1-4-6-8-10-12-14-18-22(3,20-16-17-21-23)19-15-13-11-9-7-5-2/h23H,4-21H2,1-3H3/q+1
InChIKeyDIMMJMZGJPKJRI-UHFFFAOYSA-N
XLogP5.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
decyl-heptyl-hexyl-methylazanium
CID 87904248
heptadecyl-dihexadecyl-methylazanium
CID 174998798

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-methyl-dioctylazanium?
The IUPAC name of 4-hydroxybutyl-methyl-dioctylazanium (CID 139954399) is 4-hydroxybutyl-methyl-dioctylazanium.
What is the SMILES notation for 4-hydroxybutyl-methyl-dioctylazanium?
The canonical SMILES for 4-hydroxybutyl-methyl-dioctylazanium is CCCCCCCC[N+](C)(CCCCO)CCCCCCCC.
What is the InChIKey of 4-hydroxybutyl-methyl-dioctylazanium?
The InChIKey is DIMMJMZGJPKJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO/c1-4-6-8-10-12-14-18-22(3,20-16-17-21-23)19-15-13-11-9-7-5-2/h23H,4-21H2,1-3H3/q+1.
What are the key properties of 4-hydroxybutyl-methyl-dioctylazanium?
4-hydroxybutyl-methyl-dioctylazanium has a molecular weight of 328.61 g/mol, XLogP of 5.93, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-methyl-dioctylazanium is sourced from PubChem (CID 139954399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).