dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium

C55H112NO2+ — CID 57041046

IUPACdodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCOCC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H112NO2/c1-5-8-11-14-17-20-23-25-27-29-30-32-34-36-39-42-45-48-51-56(4,50-47-44-41-38-22-19-16-13-10-7-3)52-53-58-54-55(57)49-46-43-40-37-35-33-31-28-26-24-21-18-15-12-9-6-2/h5-54H2,1-4H3/q+1
InChIKeyHMNYRYNNFDAFSW-UHFFFAOYSA-N
MW819.51 g/mol
LogP18.63
Rot. Bonds52

About dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium

dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium (PubChem CID 57041046) has the molecular formula C55H112NO2+ and a molecular weight of 819.51 g/mol. Its IUPAC name is dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium.

Molecular Properties

Compound Namedodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium
PubChem CID57041046
Molecular FormulaC55H112NO2+
Molecular Weight819.51 g/mol
Exact Mass818.87
IUPAC Namedodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCOCC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H112NO2/c1-5-8-11-14-17-20-23-25-27-29-30-32-34-36-39-42-45-48-51-56(4,50-47-44-41-38-22-19-16-13-10-7-3)52-53-58-54-55(57)49-46-43-40-37-35-33-31-28-26-24-21-18-15-12-9-6-2/h5-54H2,1-4H3/q+1
InChIKeyHMNYRYNNFDAFSW-UHFFFAOYSA-N
XLogP18.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.51
LogP ≤ 518.63
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

1-hexoxyundecan-2-one
CID 57063853
1-(2-aminoethoxy)dodecan-2-one
CID 116590896
1-ethoxyhexadecan-2-one
CID 58991968
didecyl-(2-hexoxyethyl)-methylazanium fluoride
CID 19839298
hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
CID 127032742
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
CID 127032746
1,4-dioctoxybutan-2-one
CID 71375550
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one
CID 170040713
heptadecyl-dihexadecyl-methylazanium
CID 174998798
decyl-heptyl-hexyl-methylazanium
CID 87904248

Frequently Asked Questions

What is the IUPAC name of dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium?
The IUPAC name of dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium (CID 57041046) is dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium.
What is the SMILES notation for dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium?
The canonical SMILES for dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium is CCCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCOCC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium?
The InChIKey is HMNYRYNNFDAFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H112NO2/c1-5-8-11-14-17-20-23-25-27-29-30-32-34-36-39-42-45-48-51-56(4,50-47-44-41-38-22-19-16-13-10-7-3)52-53-58-54-55(57)49-46-43-40-37-35-33-31-28-26-24-21-18-15-12-9-6-2/h5-54H2,1-4H3/q+1.
What are the key properties of dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium?
dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium has a molecular weight of 819.51 g/mol, XLogP of 18.63, 52 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-icosyl-methyl-[2-(2-oxoicosoxy)ethyl]azanium is sourced from PubChem (CID 57041046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).