4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate

C24H49NO3 — CID 88682337

IUPAC4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
SMILESCCCCCCCCCCCCCCC(O)(CC)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C24H49NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-24(28,6-2)22-25(3,4)21-18-19-23(26)27/h28H,5-22H2,1-4H3
InChIKeyNXCCMCXRNVSLKN-UHFFFAOYSA-N
MW399.66 g/mol
LogP4.83
Rot. Bonds20

About 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate

4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate (PubChem CID 88682337) has the molecular formula C24H49NO3 and a molecular weight of 399.66 g/mol. Its IUPAC name is 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
PubChem CID88682337
Molecular FormulaC24H49NO3
Molecular Weight399.66 g/mol
Exact Mass399.37
IUPAC Name4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
SMILESCCCCCCCCCCCCCCC(O)(CC)C[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C24H49NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-24(28,6-2)22-25(3,4)21-18-19-23(26)27/h28H,5-22H2,1-4H3
InChIKeyNXCCMCXRNVSLKN-UHFFFAOYSA-N
XLogP4.83
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 54.83
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'}

Analyze 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
CID 88682120
6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
CID 88682309
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
butanoate;didecyl(dimethyl)azanium
CID 175270974
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
CID 88682312
hexadecanoate;tetramethylazanium
CID 14251637
gold(1+);octadecanoate
CID 23509280

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate?
The IUPAC name of 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate (CID 88682337) is 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate.
What is the SMILES notation for 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate?
The canonical SMILES for 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate is CCCCCCCCCCCCCCC(O)(CC)C[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate?
The InChIKey is NXCCMCXRNVSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-24(28,6-2)22-25(3,4)21-18-19-23(26)27/h28H,5-22H2,1-4H3.
What are the key properties of 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate?
4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate has a molecular weight of 399.66 g/mol, XLogP of 4.83, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate is sourced from PubChem (CID 88682337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).