2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate

C26H53NO2 — CID 122612391

IUPAC2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C26H53NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(4,5)26(2,3)25(28)29/h6-24H2,1-5H3
InChIKeyHXOMFTMWORLOMH-UHFFFAOYSA-N
MW411.72 g/mol
LogP6.63
Rot. Bonds21

About 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate

2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate (PubChem CID 122612391) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
PubChem CID122612391
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(C)C(=O)[O-]
InChIInChI=1S/C26H53NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(4,5)26(2,3)25(28)29/h6-24H2,1-5H3
InChIKeyHXOMFTMWORLOMH-UHFFFAOYSA-N
XLogP6.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate
CID 21252749
3-carboxypentan-3-yl-dimethyl-nonadecylazanium
CID 23028156
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium
CID 87661288
trimethyl(undecyl)azanium acetate
CID 174998472
propanoate;triheptyl(methyl)azanium
CID 139992270
2-[2-(dodecanoylamino)butyl-dimethylazaniumyl]-2-methylpropanoate
CID 87131827
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866

Frequently Asked Questions

What is the IUPAC name of 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate?
The IUPAC name of 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate (CID 122612391) is 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate?
The canonical SMILES for 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)(C)C(=O)[O-].
What is the InChIKey of 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate?
The InChIKey is HXOMFTMWORLOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(4,5)26(2,3)25(28)29/h6-24H2,1-5H3.
What are the key properties of 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate?
2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate has a molecular weight of 411.72 g/mol, XLogP of 6.63, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 122612391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).