trimethyl(octanoyloxymethyl)azanium

C12H26NO2+ — CID 20552758

IUPACtrimethyl(octanoyloxymethyl)azanium
SMILESCCCCCCCC(=O)OC[N+](C)(C)C
InChIInChI=1S/C12H26NO2/c1-5-6-7-8-9-10-12(14)15-11-13(2,3)4/h5-11H2,1-4H3/q+1
InChIKeyPDJPGHMHYGDKGG-UHFFFAOYSA-N
MW216.34 g/mol
LogP2.55
Rot. Bonds8

About trimethyl(octanoyloxymethyl)azanium

trimethyl(octanoyloxymethyl)azanium (PubChem CID 20552758) has the molecular formula C12H26NO2+ and a molecular weight of 216.34 g/mol. Its IUPAC name is trimethyl(octanoyloxymethyl)azanium.

Molecular Properties

Compound Nametrimethyl(octanoyloxymethyl)azanium
PubChem CID20552758
Molecular FormulaC12H26NO2+
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Nametrimethyl(octanoyloxymethyl)azanium
SMILESCCCCCCCC(=O)OC[N+](C)(C)C
InChIInChI=1S/C12H26NO2/c1-5-6-7-8-9-10-12(14)15-11-13(2,3)4/h5-11H2,1-4H3/q+1
InChIKeyPDJPGHMHYGDKGG-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

heptadecanoyloxymethyl(trimethyl)azanium
CID 71442108
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
decanoyloxymethyl(triethyl)azanium bromide
CID 20552738
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
hydroxymethyl tetratriacontanoate
CID 141312892

Frequently Asked Questions

What is the IUPAC name of trimethyl(octanoyloxymethyl)azanium?
The IUPAC name of trimethyl(octanoyloxymethyl)azanium (CID 20552758) is trimethyl(octanoyloxymethyl)azanium.
What is the SMILES notation for trimethyl(octanoyloxymethyl)azanium?
The canonical SMILES for trimethyl(octanoyloxymethyl)azanium is CCCCCCCC(=O)OC[N+](C)(C)C.
What is the InChIKey of trimethyl(octanoyloxymethyl)azanium?
The InChIKey is PDJPGHMHYGDKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2/c1-5-6-7-8-9-10-12(14)15-11-13(2,3)4/h5-11H2,1-4H3/q+1.
What are the key properties of trimethyl(octanoyloxymethyl)azanium?
trimethyl(octanoyloxymethyl)azanium has a molecular weight of 216.34 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(octanoyloxymethyl)azanium is sourced from PubChem (CID 20552758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).