1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium

C18H20F21NO3S — CID 87186931

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF21O3S.C8H20N/c11-1(12,3(15,16)5(19,20)7(23,24)9(26,27)28)2(13,14)4(17,18)6(21,22)8(25,10(29,30)31)35(32,33)34;1-5-9(6-2,7-3)8-4/h(H,32,33,34);5-8H2,1-4H3/q;+1/p-1
InChIKeyQMPNACCZPIDJFF-UHFFFAOYSA-M
MW729.39 g/mol
LogP7.65
Rot. Bonds12

About 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium (PubChem CID 87186931) has the molecular formula C18H20F21NO3S and a molecular weight of 729.39 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium
PubChem CID87186931
Molecular FormulaC18H20F21NO3S
Molecular Weight729.39 g/mol
Exact Mass729.08
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF21O3S.C8H20N/c11-1(12,3(15,16)5(19,20)7(23,24)9(26,27)28)2(13,14)4(17,18)6(21,22)8(25,10(29,30)31)35(32,33)34;1-5-9(6-2,7-3)8-4/h(H,32,33,34);5-8H2,1-4H3/q;+1/p-1
InChIKeyQMPNACCZPIDJFF-UHFFFAOYSA-M
XLogP7.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.39
LogP ≤ 57.65
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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Related Compounds

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododecane-1-sulfonate;tetraethylazanium
CID 134206328
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
CID 139829162
1,1-difluorobutane-1-sulfonate;tetraethylazanium
CID 122481605
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 174625555
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481988
ethyl 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-2-sulfonate
CID 134585159
2-[diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azaniumyl]acetate
CID 58963622
sodium;tetraethylazanium;sulfate
CID 139985326
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
CID 122481488
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium (CID 87186931) is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium?
The InChIKey is QMPNACCZPIDJFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10HF21O3S.C8H20N/c11-1(12,3(15,16)5(19,20)7(23,24)9(26,27)28)2(13,14)4(17,18)6(21,22)8(25,10(29,30)31)35(32,33)34;1-5-9(6-2,7-3)8-4/h(H,32,33,34);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium?
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium has a molecular weight of 729.39 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonate;tetraethylazanium is sourced from PubChem (CID 87186931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).