decyl(dimethyl)azanium;2,2-dimethylpropanoate

C17H37NO2 — CID 87523639

IUPACdecyl(dimethyl)azanium;2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)[O-].CCCCCCCCCC[NH+](C)C
InChIInChI=1S/C12H27N.C5H10O2/c1-4-5-6-7-8-9-10-11-12-13(2)3;1-5(2,3)4(6)7/h4-12H2,1-3H3;1-3H3,(H,6,7)
InChIKeyVCWPIMCNDWYXTB-UHFFFAOYSA-N
MW287.49 g/mol
LogP2.05
Rot. Bonds9

About decyl(dimethyl)azanium;2,2-dimethylpropanoate

decyl(dimethyl)azanium;2,2-dimethylpropanoate (PubChem CID 87523639) has the molecular formula C17H37NO2 and a molecular weight of 287.49 g/mol. Its IUPAC name is decyl(dimethyl)azanium;2,2-dimethylpropanoate.

Molecular Properties

Compound Namedecyl(dimethyl)azanium;2,2-dimethylpropanoate
PubChem CID87523639
Molecular FormulaC17H37NO2
Molecular Weight287.49 g/mol
Exact Mass287.28
IUPAC Namedecyl(dimethyl)azanium;2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)[O-].CCCCCCCCCC[NH+](C)C
InChIInChI=1S/C12H27N.C5H10O2/c1-4-5-6-7-8-9-10-11-12-13(2)3;1-5(2,3)4(6)7/h4-12H2,1-3H3;1-3H3,(H,6,7)
InChIKeyVCWPIMCNDWYXTB-UHFFFAOYSA-N
XLogP2.05
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 52.05
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

butanoate;dimethyl(octadecyl)azanium
CID 139671135
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
tris(hexadecyl(dimethyl)azanium);phosphate
CID 22924862
dimethyl(tridecyl)azanium bromide
CID 87747637
dodecyl(dimethyl)azanium fluoride
CID 160570915
dimethyl(octacosyl)azanium bromide
CID 140977947
didecyl(methyl)azanium acetate
CID 122696251
dimethyl(octyl)azanium;octadecanoic acid;bromide
CID 160849923
2-hydroxyethyl(dimethyl)azanium;octanoate
CID 57346607
2-hexyl-2-methylpentadecanoate
CID 57350898
6-(dimethylazaniumyl)hexyl-dimethyl-nonylazanium bromide
CID 102191630

Frequently Asked Questions

What is the IUPAC name of decyl(dimethyl)azanium;2,2-dimethylpropanoate?
The IUPAC name of decyl(dimethyl)azanium;2,2-dimethylpropanoate (CID 87523639) is decyl(dimethyl)azanium;2,2-dimethylpropanoate.
What is the SMILES notation for decyl(dimethyl)azanium;2,2-dimethylpropanoate?
The canonical SMILES for decyl(dimethyl)azanium;2,2-dimethylpropanoate is CC(C)(C)C(=O)[O-].CCCCCCCCCC[NH+](C)C.
What is the InChIKey of decyl(dimethyl)azanium;2,2-dimethylpropanoate?
The InChIKey is VCWPIMCNDWYXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C5H10O2/c1-4-5-6-7-8-9-10-11-12-13(2)3;1-5(2,3)4(6)7/h4-12H2,1-3H3;1-3H3,(H,6,7).
What are the key properties of decyl(dimethyl)azanium;2,2-dimethylpropanoate?
decyl(dimethyl)azanium;2,2-dimethylpropanoate has a molecular weight of 287.49 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(dimethyl)azanium;2,2-dimethylpropanoate is sourced from PubChem (CID 87523639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).