dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate

C13H9F22NO3S — CID 141492620

IUPACdimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(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)C(F)C(F)(F)F
InChIInChI=1S/C11H2F22O3S.C2H7N/c12-1(3(15,16)17)2(13,14)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)37(34,35)36;1-3-2/h1H,(H,34,35,36);3H,1-2H3
InChIKeyJIFPSQDMAZMWJH-UHFFFAOYSA-N
MW677.24 g/mol
LogP4.92
Rot. Bonds10

About dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate

dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate (PubChem CID 141492620) has the molecular formula C13H9F22NO3S and a molecular weight of 677.24 g/mol. Its IUPAC name is dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
PubChem CID141492620
Molecular FormulaC13H9F22NO3S
Molecular Weight677.24 g/mol
Exact Mass677.00
IUPAC Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(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)C(F)C(F)(F)F
InChIInChI=1S/C11H2F22O3S.C2H7N/c12-1(3(15,16)17)2(13,14)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)37(34,35)36;1-3-2/h1H,(H,34,35,36);3H,1-2H3
InChIKeyJIFPSQDMAZMWJH-UHFFFAOYSA-N
XLogP4.92
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate?
The IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate (CID 141492620) is dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate.
What is the SMILES notation for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate?
The canonical SMILES for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])C(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)C(F)C(F)(F)F.
What is the InChIKey of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate?
The InChIKey is JIFPSQDMAZMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F22O3S.C2H7N/c12-1(3(15,16)17)2(13,14)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)37(34,35)36;1-3-2/h1H,(H,34,35,36);3H,1-2H3.
What are the key properties of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate?
dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate has a molecular weight of 677.24 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate is sourced from PubChem (CID 141492620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).