6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate

C29H59NO3 — CID 88682309

IUPAC6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C29H59NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-29(2,33)27-30(3,4)26-23-20-21-24-28(31)32/h33H,5-27H2,1-4H3
InChIKeyZOWOJZBTQGUAKS-UHFFFAOYSA-N
MW469.80 g/mol
LogP6.78
Rot. Bonds25

About 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate

6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate (PubChem CID 88682309) has the molecular formula C29H59NO3 and a molecular weight of 469.80 g/mol. Its IUPAC name is 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate.

Molecular Properties

Compound Name6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
PubChem CID88682309
Molecular FormulaC29H59NO3
Molecular Weight469.80 g/mol
Exact Mass469.45
IUPAC Name6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C29H59NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-29(2,33)27-30(3,4)26-23-20-21-24-28(31)32/h33H,5-27H2,1-4H3
InChIKeyZOWOJZBTQGUAKS-UHFFFAOYSA-N
XLogP6.78
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.80
LogP ≤ 56.78
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

3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88681995
3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
CID 88682312
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
CID 88681874
4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
CID 88682337
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
CID 88682120
butanoate;didecyl(dimethyl)azanium
CID 175270974
hexanoate;trimethyl(nonyl)azanium
CID 139992279

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate?
The IUPAC name of 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate (CID 88682309) is 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate.
What is the SMILES notation for 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate?
The canonical SMILES for 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate is CCCCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCC(=O)[O-].
What is the InChIKey of 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate?
The InChIKey is ZOWOJZBTQGUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-29(2,33)27-30(3,4)26-23-20-21-24-28(31)32/h33H,5-27H2,1-4H3.
What are the key properties of 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate?
6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate has a molecular weight of 469.80 g/mol, XLogP of 6.78, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate is sourced from PubChem (CID 88682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).