methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H54F9NO3S — CID 22678981

IUPACmethyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H54N.C4HF9O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-25H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyPFEHCOLQXZZNTN-UHFFFAOYSA-M
MW667.80 g/mol
LogP10.47
Rot. Bonds24

About methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22678981) has the molecular formula C29H54F9NO3S and a molecular weight of 667.80 g/mol. Its IUPAC name is methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22678981
Molecular FormulaC29H54F9NO3S
Molecular Weight667.80 g/mol
Exact Mass667.37
IUPAC Namemethyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H54N.C4HF9O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-25H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyPFEHCOLQXZZNTN-UHFFFAOYSA-M
XLogP10.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 510.47
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 nonafluorobutane-1-sulfonate
CID 21079910
N,N-Dibutyl-N-methylbutan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21079924
N,N,N-Tripropylpentan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21418851
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 methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22678981) is methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PFEHCOLQXZZNTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.C4HF9O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-25H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 667.80 g/mol, XLogP of 10.47, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).