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

C40H80F5NO3S — CID 19898467

IUPACdimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C38H80N.C2HF5O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;3-1(4,5)2(6,7)11(8,9)10/h5-38H2,1-4H3;(H,8,9,10)/q+1;/p-1
InChIKeyQPBIHVSYDCZKOG-UHFFFAOYSA-M
MW750.14 g/mol
LogP14.27
Rot. Bonds35

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

dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 19898467) has the molecular formula C40H80F5NO3S and a molecular weight of 750.14 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID19898467
Molecular FormulaC40H80F5NO3S
Molecular Weight750.14 g/mol
Exact Mass749.58
IUPAC Namedimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C38H80N.C2HF5O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;3-1(4,5)2(6,7)11(8,9)10/h5-38H2,1-4H3;(H,8,9,10)/q+1;/p-1
InChIKeyQPBIHVSYDCZKOG-UHFFFAOYSA-M
XLogP14.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.14
LogP ≤ 514.27
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'}

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Related Compounds

Tetraethylammonium perfluorooctanesulfonate
CID 92531
Methyltricaprylylammonium bistriflamide
CID 16211009
Methyltricaprylylammonium triflate
CID 22678982
Tetrabutylammonium heptadecafluorooctanesulfonate
CID 16218638
1-Decanaminium, N-decyl-N,N-dimethyl-, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonate (1:1)
CID 92038711
Tetrabutylammonium nonafluorobutanesulfonate
CID 16218637
CID 139597631
CID 139597631
N,N-Dibutyl-N-methylbutan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21079924
N,N,N-Tripropylpentan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21418851
N-Methyl-N,N-dioctyl-1-octanaminium perfluoro-1-butanesulfonate
CID 22678981
N,N,N-Triethyldecan-1-aminium heptadecafluorooctane-1-sulfonate
CID 127262860
N,N,N-Tripropylpentan-1-aminium nonafluorobutane-1-sulfonate
CID 127262917

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate (CID 19898467) is dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is QPBIHVSYDCZKOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.C2HF5O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;3-1(4,5)2(6,7)11(8,9)10/h5-38H2,1-4H3;(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate?
dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 750.14 g/mol, XLogP of 14.27, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 19898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).