cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate

C5H9F3N2O3S — CID 87392282

IUPACcyanomethyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[NH+](C)CC#N.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H8N2.CHF3O3S/c1-6(2)4-3-5;2-1(3,4)8(5,6)7/h4H2,1-2H3;(H,5,6,7)
InChIKeyMOKKMYFSTPXQKE-UHFFFAOYSA-N
MW234.20 g/mol
LogP-1.29
Rot. Bonds1

About cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate

cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 87392282) has the molecular formula C5H9F3N2O3S and a molecular weight of 234.20 g/mol. Its IUPAC name is cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyanomethyl(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID87392282
Molecular FormulaC5H9F3N2O3S
Molecular Weight234.20 g/mol
Exact Mass234.03
IUPAC Namecyanomethyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[NH+](C)CC#N.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H8N2.CHF3O3S/c1-6(2)4-3-5;2-1(3,4)8(5,6)7/h4H2,1-2H3;(H,5,6,7)
InChIKeyMOKKMYFSTPXQKE-UHFFFAOYSA-N
XLogP-1.29
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate 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

Diethylmethylammonium trifluoromethanesulfonate
CID 86620365
Dimethylethylammonium Trifluoromethanesulfonate
CID 86620366
Bis(trifluoromethylsulfonyl)azanide;cyanomethyl(dimethyl)azanium
CID 140066369
Cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate
CID 160753821

Frequently Asked Questions

What is the IUPAC name of cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate (CID 87392282) is cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate is C[NH+](C)CC#N.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is MOKKMYFSTPXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2.CHF3O3S/c1-6(2)4-3-5;2-1(3,4)8(5,6)7/h4H2,1-2H3;(H,5,6,7).
What are the key properties of cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate?
cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 234.20 g/mol, XLogP of -1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87392282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).