2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide

C42H86Br2N2O4 — CID 10259942

IUPAC2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C42H86N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-31-35-43(3,4)37-39-47-41(45)33-29-30-34-42(46)48-40-38-44(5,6)36-32-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJJGXSXFCJKIRBQ-UHFFFAOYSA-L
MW842.97 g/mol
LogP5.20
Rot. Bonds37

About 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide

2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide (PubChem CID 10259942) has the molecular formula C42H86Br2N2O4 and a molecular weight of 842.97 g/mol. Its IUPAC name is 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide.

Molecular Properties

Compound Name2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
PubChem CID10259942
Molecular FormulaC42H86Br2N2O4
Molecular Weight842.97 g/mol
Exact Mass840.50
IUPAC Name2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C42H86N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-31-35-43(3,4)37-39-47-41(45)33-29-30-34-42(46)48-40-38-44(5,6)36-32-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJJGXSXFCJKIRBQ-UHFFFAOYSA-L
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 55.20
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

hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
CID 22755533
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide?
The IUPAC name of 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide (CID 10259942) is 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide.
What is the SMILES notation for 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide?
The canonical SMILES for 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide is CCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide?
The InChIKey is JJGXSXFCJKIRBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H86N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-31-35-43(3,4)37-39-47-41(45)33-29-30-34-42(46)48-40-38-44(5,6)36-32-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide?
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide has a molecular weight of 842.97 g/mol, XLogP of 5.20, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide is sourced from PubChem (CID 10259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).