dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate

C12H16F13NO3S — CID 141491998

IUPACdimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C10H9F13O3S.C2H7N/c11-5(12,3-1-2-4-6(13,14)15)7(16,17)8(18,19)9(20,21)10(22,23)27(24,25)26;1-3-2/h1-4H2,(H,24,25,26);3H,1-2H3
InChIKeyQKJIYVPINKEKAW-UHFFFAOYSA-N
MW501.31 g/mol
LogP3.60
Rot. Bonds9

About dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate

dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate (PubChem CID 141491998) has the molecular formula C12H16F13NO3S and a molecular weight of 501.31 g/mol. Its IUPAC name is dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate
PubChem CID141491998
Molecular FormulaC12H16F13NO3S
Molecular Weight501.31 g/mol
Exact Mass501.06
IUPAC Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C10H9F13O3S.C2H7N/c11-5(12,3-1-2-4-6(13,14)15)7(16,17)8(18,19)9(20,21)10(22,23)27(24,25)26;1-3-2/h1-4H2,(H,24,25,26);3H,1-2H3
InChIKeyQKJIYVPINKEKAW-UHFFFAOYSA-N
XLogP3.60
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
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'}

Analyze dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethylazanium;1,1,2,2,3,3,10,10,10-nonafluorodecane-1-sulfonate
CID 141492551
sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
CID 141492470
azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
CID 141492323
azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
CID 141491973
pyridin-1-ium;1,1,2,2,3,3,4,4,5,5,9,9,9-tridecafluorononane-1-sulfonate
CID 141492585
1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
CID 141492423
potassium 1,1,2,2,3,3,4,4,5,5-decafluorooctane-1-sulfonate
CID 122480837
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760
1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
CID 141492302

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate?
The IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate (CID 141491998) is dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate.
What is the SMILES notation for dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate?
The canonical SMILES for dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-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)CCCCC(F)(F)F.
What is the InChIKey of dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate?
The InChIKey is QKJIYVPINKEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13O3S.C2H7N/c11-5(12,3-1-2-4-6(13,14)15)7(16,17)8(18,19)9(20,21)10(22,23)27(24,25)26;1-3-2/h1-4H2,(H,24,25,26);3H,1-2H3.
What are the key properties of dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate?
dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate has a molecular weight of 501.31 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate is sourced from PubChem (CID 141491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).