dibutyl-(3-hydroxypropyl)-methylazanium

C12H28NO+ — CID 58053101

IUPACdibutyl-(3-hydroxypropyl)-methylazanium
SMILESCCCC[N+](C)(CCCC)CCCO
InChIInChI=1S/C12H28NO/c1-4-6-9-13(3,10-7-5-2)11-8-12-14/h14H,4-12H2,1-3H3/q+1
InChIKeyAORNGZNQLBZMSE-UHFFFAOYSA-N
MW202.36 g/mol
LogP2.42
Rot. Bonds9

About dibutyl-(3-hydroxypropyl)-methylazanium

dibutyl-(3-hydroxypropyl)-methylazanium (PubChem CID 58053101) has the molecular formula C12H28NO+ and a molecular weight of 202.36 g/mol. Its IUPAC name is dibutyl-(3-hydroxypropyl)-methylazanium.

Molecular Properties

Compound Namedibutyl-(3-hydroxypropyl)-methylazanium
PubChem CID58053101
Molecular FormulaC12H28NO+
Molecular Weight202.36 g/mol
Exact Mass202.22
IUPAC Namedibutyl-(3-hydroxypropyl)-methylazanium
SMILESCCCC[N+](C)(CCCC)CCCO
InChIInChI=1S/C12H28NO/c1-4-6-9-13(3,10-7-5-2)11-8-12-14/h14H,4-12H2,1-3H3/q+1
InChIKeyAORNGZNQLBZMSE-UHFFFAOYSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
dibutyl-(hydroxymethyl)-methylazanium bromide
CID 139956542
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
dibutyl-methyl-pentylazanium
CID 21452154
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665

Frequently Asked Questions

What is the IUPAC name of dibutyl-(3-hydroxypropyl)-methylazanium?
The IUPAC name of dibutyl-(3-hydroxypropyl)-methylazanium (CID 58053101) is dibutyl-(3-hydroxypropyl)-methylazanium.
What is the SMILES notation for dibutyl-(3-hydroxypropyl)-methylazanium?
The canonical SMILES for dibutyl-(3-hydroxypropyl)-methylazanium is CCCC[N+](C)(CCCC)CCCO.
What is the InChIKey of dibutyl-(3-hydroxypropyl)-methylazanium?
The InChIKey is AORNGZNQLBZMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO/c1-4-6-9-13(3,10-7-5-2)11-8-12-14/h14H,4-12H2,1-3H3/q+1.
What are the key properties of dibutyl-(3-hydroxypropyl)-methylazanium?
dibutyl-(3-hydroxypropyl)-methylazanium has a molecular weight of 202.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(3-hydroxypropyl)-methylazanium is sourced from PubChem (CID 58053101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).