3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate

C23H47NO3 — CID 88682120

IUPAC3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCC(O)(CC)C[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C23H47NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(27,6-2)21-24(3,4)20-18-22(25)26/h27H,5-21H2,1-4H3
InChIKeyXQAQJTTZAHLLHA-UHFFFAOYSA-N
MW385.63 g/mol
LogP4.44
Rot. Bonds19

About 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate

3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate (PubChem CID 88682120) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
PubChem CID88682120
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC Name3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCC(O)(CC)C[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C23H47NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(27,6-2)21-24(3,4)20-18-22(25)26/h27H,5-21H2,1-4H3
InChIKeyXQAQJTTZAHLLHA-UHFFFAOYSA-N
XLogP4.44
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
CID 88682337
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
CID 88682309
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
CID 88681874
9-ethylheptadecan-9-ol
CID 86166082
butanoate;didecyl(dimethyl)azanium
CID 175270974
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
hexadecanoate;tetramethylazanium
CID 14251637
hexakis(hexadecanoate);molybdenum
CID 173268111

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate (CID 88682120) is 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate is CCCCCCCCCCCCCCC(O)(CC)C[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate?
The InChIKey is XQAQJTTZAHLLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(27,6-2)21-24(3,4)20-18-22(25)26/h27H,5-21H2,1-4H3.
What are the key properties of 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate?
3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate has a molecular weight of 385.63 g/mol, XLogP of 4.44, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate is sourced from PubChem (CID 88682120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).