2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide

C22H46BrN2O4+ — CID 54611939

IUPAC2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
SMILESCC(=O)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-]
InChIInChI=1S/C22H46N2O4.BrH/c1-21(25)27-19-17-23(3,4)15-13-11-9-7-8-10-12-14-16-24(5,6)18-20-28-22(2)26;/h7-20H2,1-6H3;1H/q+2;/p-1
InChIKeyYMDMRNXTKATGRD-UHFFFAOYSA-M
MW482.52 g/mol
LogP0.39
Rot. Bonds17

About 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide

2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide (PubChem CID 54611939) has the molecular formula C22H46BrN2O4+ and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
PubChem CID54611939
Molecular FormulaC22H46BrN2O4+
Molecular Weight482.52 g/mol
Exact Mass481.26
IUPAC Name2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
SMILESCC(=O)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-]
InChIInChI=1S/C22H46N2O4.BrH/c1-21(25)27-19-17-23(3,4)15-13-11-9-7-8-10-12-14-16-24(5,6)18-20-28-22(2)26;/h7-20H2,1-6H3;1H/q+2;/p-1
InChIKeyYMDMRNXTKATGRD-UHFFFAOYSA-M
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium
CID 118330389
2-acetyloxyethyl-dimethyl-(3-triethylsilylpropyl)azanium iodide
CID 3069369
bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride
CID 159382151
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide?
The IUPAC name of 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide (CID 54611939) is 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide.
What is the SMILES notation for 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide?
The canonical SMILES for 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide is CC(=O)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-].
What is the InChIKey of 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide?
The InChIKey is YMDMRNXTKATGRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N2O4.BrH/c1-21(25)27-19-17-23(3,4)15-13-11-9-7-8-10-12-14-16-24(5,6)18-20-28-22(2)26;/h7-20H2,1-6H3;1H/q+2;/p-1.
What are the key properties of 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide?
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide has a molecular weight of 482.52 g/mol, XLogP of 0.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide is sourced from PubChem (CID 54611939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).