ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium

C55H110NO2+ — CID 54043836

IUPACethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C55H110NO2/c1-5-9-12-15-18-21-24-27-30-32-35-38-41-44-47-50-53-56(55(57)58-8-4,52-49-46-43-40-37-34-29-26-23-20-17-14-11-7-3)54-51-48-45-42-39-36-33-31-28-25-22-19-16-13-10-6-2/h27,30H,5-26,28-29,31-54H2,1-4H3/q+1
InChIKeyDCMADGWRGHVGLZ-UHFFFAOYSA-N
MW817.49 g/mol
LogP19.74
Rot. Bonds49

About ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium

ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium (PubChem CID 54043836) has the molecular formula C55H110NO2+ and a molecular weight of 817.49 g/mol. Its IUPAC name is ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium.

Molecular Properties

Compound Nameethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
PubChem CID54043836
Molecular FormulaC55H110NO2+
Molecular Weight817.49 g/mol
Exact Mass816.85
IUPAC Nameethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C55H110NO2/c1-5-9-12-15-18-21-24-27-30-32-35-38-41-44-47-50-53-56(55(57)58-8-4,52-49-46-43-40-37-34-29-26-23-20-17-14-11-7-3)54-51-48-45-42-39-36-33-31-28-25-22-19-16-13-10-6-2/h27,30H,5-26,28-29,31-54H2,1-4H3/q+1
InChIKeyDCMADGWRGHVGLZ-UHFFFAOYSA-N
XLogP19.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.49
LogP ≤ 519.74
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
N-octadec-9-enyl-N-tridecylformamide
CID 54293701
Ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
CID 54343130
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-hexadecyl-octadec-9-enyl-octadecylazanium?
The IUPAC name of ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium (CID 54043836) is ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium.
What is the SMILES notation for ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium?
The canonical SMILES for ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium is CCCCCCCCC=CCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium?
The InChIKey is DCMADGWRGHVGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110NO2/c1-5-9-12-15-18-21-24-27-30-32-35-38-41-44-47-50-53-56(55(57)58-8-4,52-49-46-43-40-37-34-29-26-23-20-17-14-11-7-3)54-51-48-45-42-39-36-33-31-28-25-22-19-16-13-10-6-2/h27,30H,5-26,28-29,31-54H2,1-4H3/q+1.
What are the key properties of ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium?
ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium has a molecular weight of 817.49 g/mol, XLogP of 19.74, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium is sourced from PubChem (CID 54043836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).