N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid

C13H16F15NO3S — CID 171927807

IUPACN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C11H9F15O3S.C2H7N/c12-5(13,3-1-2-4-6(14,15)16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)30(27,28)29;1-3-2/h1-4H2,(H,27,28,29);3H,1-2H3
InChIKeyCJEWAPCPVMEUIM-UHFFFAOYSA-N
MW551.31 g/mol
LogP5.60
Rot. Bonds10

About N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid (PubChem CID 171927807) has the molecular formula C13H16F15NO3S and a molecular weight of 551.31 g/mol. Its IUPAC name is N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid.

Molecular Properties

Compound NameN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
PubChem CID171927807
Molecular FormulaC13H16F15NO3S
Molecular Weight551.31 g/mol
Exact Mass551.06
IUPAC NameN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C11H9F15O3S.C2H7N/c12-5(13,3-1-2-4-6(14,15)16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)30(27,28)29;1-3-2/h1-4H2,(H,27,28,29);3H,1-2H3
InChIKeyCJEWAPCPVMEUIM-UHFFFAOYSA-N
XLogP5.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.31
LogP ≤ 55.60
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165468
pyridine;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonic acid
CID 171922635
pyridine;1,1,2,2,3,3,4,4,5,5,12,12,12-tridecafluorododecane-1-sulfonic acid
CID 171922925
1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
CID 175360661
1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,11-heptadecafluoroundecane-1-sulfonic acid;pyridine
CID 171930591
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
CID 171922704
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate
CID 141491998
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
CID 171929245

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid?
The IUPAC name of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid (CID 171927807) is N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid.
What is the SMILES notation for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid?
The canonical SMILES for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid is CNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.
What is the InChIKey of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid?
The InChIKey is CJEWAPCPVMEUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F15O3S.C2H7N/c12-5(13,3-1-2-4-6(14,15)16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)30(27,28)29;1-3-2/h1-4H2,(H,27,28,29);3H,1-2H3.
What are the key properties of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid?
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid has a molecular weight of 551.31 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid is sourced from PubChem (CID 171927807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).