didecyl(methyl)azanium acetate

C23H49NO2 — CID 122696251

IUPACdidecyl(methyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+](C)CCCCCCCCCC
InChIInChI=1S/C21H45N.C2H4O2/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2;1-2(3)4/h4-21H2,1-3H3;1H3,(H,3,4)
InChIKeyALLJCXIMYXEJFF-UHFFFAOYSA-N
MW371.65 g/mol
LogP4.54
Rot. Bonds18

About didecyl(methyl)azanium acetate

didecyl(methyl)azanium acetate (PubChem CID 122696251) has the molecular formula C23H49NO2 and a molecular weight of 371.65 g/mol. Its IUPAC name is didecyl(methyl)azanium acetate.

Molecular Properties

Compound Namedidecyl(methyl)azanium acetate
PubChem CID122696251
Molecular FormulaC23H49NO2
Molecular Weight371.65 g/mol
Exact Mass371.38
IUPAC Namedidecyl(methyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+](C)CCCCCCCCCC
InChIInChI=1S/C21H45N.C2H4O2/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2;1-2(3)4/h4-21H2,1-3H3;1H3,(H,3,4)
InChIKeyALLJCXIMYXEJFF-UHFFFAOYSA-N
XLogP4.54
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[butyl(methyl)azaniumyl]pentanoate
CID 28972345
ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
methyl-di(undecyl)azanium iodide
CID 139956406
methyl-octyl-pentylazanium bromide
CID 139956021
docosyl-methyl-tetradecylazanium chloride
CID 141288943
heptyl-hexyl-methylazanium bromide
CID 139955900
3-carboxypropyl-methyl-tetradecylazanium
CID 145097608
methyl(dioctadecyl)azanium chlorite
CID 87492098
zinc;hexane;diacetate
CID 174575867
butanoate;dimethyl(octadecyl)azanium
CID 139671135
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798

Frequently Asked Questions

What is the IUPAC name of didecyl(methyl)azanium acetate?
The IUPAC name of didecyl(methyl)azanium acetate (CID 122696251) is didecyl(methyl)azanium acetate.
What is the SMILES notation for didecyl(methyl)azanium acetate?
The canonical SMILES for didecyl(methyl)azanium acetate is CC(=O)[O-].CCCCCCCCCC[NH+](C)CCCCCCCCCC.
What is the InChIKey of didecyl(methyl)azanium acetate?
The InChIKey is ALLJCXIMYXEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N.C2H4O2/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2;1-2(3)4/h4-21H2,1-3H3;1H3,(H,3,4).
What are the key properties of didecyl(methyl)azanium acetate?
didecyl(methyl)azanium acetate has a molecular weight of 371.65 g/mol, XLogP of 4.54, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(methyl)azanium acetate is sourced from PubChem (CID 122696251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).