azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)

C11H23F6N2O5S3- — CID 159815902

IUPACazane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)
SMILESCCS(=O)CC[N+]1(C)CCCC1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C9H20NOS.2CHF3O2S.H3N/c1-3-12(11)9-8-10(2)6-4-5-7-10;2*2-1(3,4)7(5)6;/h3-9H2,1-2H3;2*(H,5,6);1H3/q+1;;;/p-2
InChIKeyZIYCIEUEFVVFOA-UHFFFAOYSA-L
MW473.50 g/mol
LogP1.93
Rot. Bonds4

About azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)

azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate) (PubChem CID 159815902) has the molecular formula C11H23F6N2O5S3- and a molecular weight of 473.50 g/mol. Its IUPAC name is azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate).

Molecular Properties

Compound Nameazane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)
PubChem CID159815902
Molecular FormulaC11H23F6N2O5S3-
Molecular Weight473.50 g/mol
Exact Mass473.07
IUPAC Nameazane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)
SMILESCCS(=O)CC[N+]1(C)CCCC1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C9H20NOS.2CHF3O2S.H3N/c1-3-12(11)9-8-10(2)6-4-5-7-10;2*2-1(3,4)7(5)6;/h3-9H2,1-2H3;2*(H,5,6);1H3/q+1;;;/p-2
InChIKeyZIYCIEUEFVVFOA-UHFFFAOYSA-L
XLogP1.93
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)?
The IUPAC name of azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate) (CID 159815902) is azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate).
What is the SMILES notation for azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)?
The canonical SMILES for azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate) is CCS(=O)CC[N+]1(C)CCCC1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.
What is the InChIKey of azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)?
The InChIKey is ZIYCIEUEFVVFOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H20NOS.2CHF3O2S.H3N/c1-3-12(11)9-8-10(2)6-4-5-7-10;2*2-1(3,4)7(5)6;/h3-9H2,1-2H3;2*(H,5,6);1H3/q+1;;;/p-2.
What are the key properties of azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate)?
azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate) has a molecular weight of 473.50 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium;bis(trifluoromethanesulfinate) is sourced from PubChem (CID 159815902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).