bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide

C23H51NO3 — CID 139772674

IUPACbis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.[OH-]
InChIInChI=1S/C23H50NO2.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;/h25-26H,3-23H2,1-2H3;1H2/q+1;/p-1
InChIKeyCRLHCZMFOFIFDY-UHFFFAOYSA-M
MW389.67 g/mol
LogP5.50
Rot. Bonds21

About bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide

bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide (PubChem CID 139772674) has the molecular formula C23H51NO3 and a molecular weight of 389.67 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
PubChem CID139772674
Molecular FormulaC23H51NO3
Molecular Weight389.67 g/mol
Exact Mass389.39
IUPAC Namebis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.[OH-]
InChIInChI=1S/C23H50NO2.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;/h25-26H,3-23H2,1-2H3;1H2/q+1;/p-1
InChIKeyCRLHCZMFOFIFDY-UHFFFAOYSA-M
XLogP5.50
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
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

hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
triheptyl(methyl)azanium hydroxide
CID 87534234
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
CID 139243664
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide?
The IUPAC name of bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide (CID 139772674) is bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide is CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.[OH-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide?
The InChIKey is CRLHCZMFOFIFDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H50NO2.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;/h25-26H,3-23H2,1-2H3;1H2/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide?
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide has a molecular weight of 389.67 g/mol, XLogP of 5.50, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide is sourced from PubChem (CID 139772674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).