ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium

C57H114NO2+ — CID 54343130

IUPACethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C57H114NO2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-58(57(59)60-8-4,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27,30H,5-26,28-29,31-56H2,1-4H3/q+1
InChIKeyKXADYWKGFBLUCB-UHFFFAOYSA-N
MW845.54 g/mol
LogP20.52
Rot. Bonds51

About ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium

ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium (PubChem CID 54343130) has the molecular formula C57H114NO2+ and a molecular weight of 845.54 g/mol. Its IUPAC name is ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium.

Molecular Properties

Compound Nameethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
PubChem CID54343130
Molecular FormulaC57H114NO2+
Molecular Weight845.54 g/mol
Exact Mass844.88
IUPAC Nameethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C57H114NO2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-58(57(59)60-8-4,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27,30H,5-26,28-29,31-56H2,1-4H3/q+1
InChIKeyKXADYWKGFBLUCB-UHFFFAOYSA-N
XLogP20.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.54
LogP ≤ 520.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enyl] N-(2,2-difluoroethyl)-N-dodecylcarbamate
CID 44265623
[(Z)-octadec-9-enyl] N-dodecyl-N-(2,2,2-trifluoroethyl)carbamate
CID 44265663
methyl N-but-3-enyl-N-dodecylcarbamate
CID 134924040
3-Tetradec-9-enyl-1,3-oxazolidin-2-one
CID 53673026
3-Tetradec-9-enyl-1,3-oxazepan-2-one
CID 53814439
N,N-bis(octadec-9-enyl)formamide
CID 53941553
Ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
CID 54043836
N-octadec-9-enyl-N-tridecylformamide
CID 54293701
3-Tetradec-9-enyl-1,3-oxazinan-2-one
CID 54351198
4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate
CID 54673034
ethyl N,N-bis(octadec-9-enyl)carbamate
CID 57048843
3-[(Z)-tetradec-9-enyl]-1,3-oxazinan-2-one
CID 70288951

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium?
The IUPAC name of ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium (CID 54343130) is ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium.
What is the SMILES notation for ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium?
The canonical SMILES for ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium is CCCCCCCCC=CCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium?
The InChIKey is KXADYWKGFBLUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114NO2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-58(57(59)60-8-4,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27,30H,5-26,28-29,31-56H2,1-4H3/q+1.
What are the key properties of ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium?
ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium has a molecular weight of 845.54 g/mol, XLogP of 20.52, 51 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium is sourced from PubChem (CID 54343130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).