diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate

C42H84F5NO3S — CID 19898468

IUPACdiethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C40H84N.C2HF5O3S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(7-3,8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;3-1(4,5)2(6,7)11(8,9)10/h5-40H2,1-4H3;(H,8,9,10)/q+1;/p-1
InChIKeyDNEBQTBIFCZXHJ-UHFFFAOYSA-M
MW778.19 g/mol
LogP15.05
Rot. Bonds37

About diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate

diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 19898468) has the molecular formula C42H84F5NO3S and a molecular weight of 778.19 g/mol. Its IUPAC name is diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Namediethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID19898468
Molecular FormulaC42H84F5NO3S
Molecular Weight778.19 g/mol
Exact Mass777.61
IUPAC Namediethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C40H84N.C2HF5O3S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(7-3,8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;3-1(4,5)2(6,7)11(8,9)10/h5-40H2,1-4H3;(H,8,9,10)/q+1;/p-1
InChIKeyDNEBQTBIFCZXHJ-UHFFFAOYSA-M
XLogP15.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.19
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(ethyl)azanium
CID 21418864
diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane
CID 171929799
bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium
CID 171922946
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
bis(diethyl-heptyl-methylazanium);hydrazine;bis(trifluoromethanesulfonate)
CID 160864874
diethyl-di(pentadecyl)azanium
CID 14009104
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(icosyl)azanium
CID 14009114

Frequently Asked Questions

What is the IUPAC name of diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate (CID 19898468) is diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate is CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is DNEBQTBIFCZXHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84N.C2HF5O3S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(7-3,8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;3-1(4,5)2(6,7)11(8,9)10/h5-40H2,1-4H3;(H,8,9,10)/q+1;/p-1.
What are the key properties of diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 778.19 g/mol, XLogP of 15.05, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 19898468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).