ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H26F9NO3S — CID 21079909

IUPACethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC[N+](CC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H26N.C4HF9O3S/c1-5-9-12(8-4,10-6-2)11-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-11H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyCUSRODHAONSILY-UHFFFAOYSA-M
MW471.43 g/mol
LogP5.01
Rot. Bonds10

About ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21079909) has the molecular formula C15H26F9NO3S and a molecular weight of 471.43 g/mol. Its IUPAC name is ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21079909
Molecular FormulaC15H26F9NO3S
Molecular Weight471.43 g/mol
Exact Mass471.15
IUPAC Nameethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC[N+](CC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H26N.C4HF9O3S/c1-5-9-12(8-4,10-6-2)11-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-11H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyCUSRODHAONSILY-UHFFFAOYSA-M
XLogP5.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21079909) is ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCC[N+](CC)(CCC)CCC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CUSRODHAONSILY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N.C4HF9O3S/c1-5-9-12(8-4,10-6-2)11-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-11H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 471.43 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21079909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).