decanoyloxymethyl(triethyl)azanium bromide

C17H36BrNO2 — CID 20552738

IUPACdecanoyloxymethyl(triethyl)azanium bromide
SMILESCCCCCCCCCC(=O)OC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C17H36NO2.BrH/c1-5-9-10-11-12-13-14-15-17(19)20-16-18(6-2,7-3)8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKeyDEHIRWJMAFXZLI-UHFFFAOYSA-M
MW366.38 g/mol
LogP1.51
Rot. Bonds13

About decanoyloxymethyl(triethyl)azanium bromide

decanoyloxymethyl(triethyl)azanium bromide (PubChem CID 20552738) has the molecular formula C17H36BrNO2 and a molecular weight of 366.38 g/mol. Its IUPAC name is decanoyloxymethyl(triethyl)azanium bromide.

Molecular Properties

Compound Namedecanoyloxymethyl(triethyl)azanium bromide
PubChem CID20552738
Molecular FormulaC17H36BrNO2
Molecular Weight366.38 g/mol
Exact Mass365.19
IUPAC Namedecanoyloxymethyl(triethyl)azanium bromide
SMILESCCCCCCCCCC(=O)OC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C17H36NO2.BrH/c1-5-9-10-11-12-13-14-15-17(19)20-16-18(6-2,7-3)8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKeyDEHIRWJMAFXZLI-UHFFFAOYSA-M
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.51
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(octanoyloxymethyl)azanium
CID 20552758
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
ethyl decanoate;methanol
CID 161391102
dinonyl decanedioate
CID 20075

Frequently Asked Questions

What is the IUPAC name of decanoyloxymethyl(triethyl)azanium bromide?
The IUPAC name of decanoyloxymethyl(triethyl)azanium bromide (CID 20552738) is decanoyloxymethyl(triethyl)azanium bromide.
What is the SMILES notation for decanoyloxymethyl(triethyl)azanium bromide?
The canonical SMILES for decanoyloxymethyl(triethyl)azanium bromide is CCCCCCCCCC(=O)OC[N+](CC)(CC)CC.[Br-].
What is the InChIKey of decanoyloxymethyl(triethyl)azanium bromide?
The InChIKey is DEHIRWJMAFXZLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO2.BrH/c1-5-9-10-11-12-13-14-15-17(19)20-16-18(6-2,7-3)8-4;/h5-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of decanoyloxymethyl(triethyl)azanium bromide?
decanoyloxymethyl(triethyl)azanium bromide has a molecular weight of 366.38 g/mol, XLogP of 1.51, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanoyloxymethyl(triethyl)azanium bromide is sourced from PubChem (CID 20552738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).