3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate

C22H45NO3 — CID 88681960

IUPAC3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-22(2,26)20-23(3,4)19-17-21(24)25/h26H,5-20H2,1-4H3
InChIKeyJXXICPGWVVBGJH-UHFFFAOYSA-N
MW371.61 g/mol
LogP4.05
Rot. Bonds18

About 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate

3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate (PubChem CID 88681960) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
PubChem CID88681960
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-22(2,26)20-23(3,4)19-17-21(24)25/h26H,5-20H2,1-4H3
InChIKeyJXXICPGWVVBGJH-UHFFFAOYSA-N
XLogP4.05
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.05
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

6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
CID 88682309
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
CID 88681874
3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
CID 88682120
3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
CID 88682312
6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88681995
4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
CID 88682337
carboxymethyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88683107
butanoate;didecyl(dimethyl)azanium
CID 175270974
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
hexadecanoate;tetramethylazanium
CID 14251637

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate (CID 88681960) is 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate is CCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate?
The InChIKey is JXXICPGWVVBGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-22(2,26)20-23(3,4)19-17-21(24)25/h26H,5-20H2,1-4H3.
What are the key properties of 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate?
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate has a molecular weight of 371.61 g/mol, XLogP of 4.05, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate is sourced from PubChem (CID 88681960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).