3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

C12H22F7N2O4S+ — CID 139596615

IUPAC3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F7N2O4S/c1-21(2,7-9-23)6-3-4-20(5-8-22)26(24,25)12(18,19)10(13,14)11(15,16)17/h22-23H,3-9H2,1-2H3/q+1
InChIKeyPLIUODCUGQMJPC-UHFFFAOYSA-N
MW423.37 g/mol
LogP0.86
Rot. Bonds11

About 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 139596615) has the molecular formula C12H22F7N2O4S+ and a molecular weight of 423.37 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID139596615
Molecular FormulaC12H22F7N2O4S+
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F7N2O4S/c1-21(2,7-9-23)6-3-4-20(5-8-22)26(24,25)12(18,19)10(13,14)11(15,16)17/h22-23H,3-9H2,1-2H3/q+1
InChIKeyPLIUODCUGQMJPC-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium (CID 139596615) is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium is C[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is PLIUODCUGQMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F7N2O4S/c1-21(2,7-9-23)6-3-4-20(5-8-22)26(24,25)12(18,19)10(13,14)11(15,16)17/h22-23H,3-9H2,1-2H3/q+1.
What are the key properties of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 423.37 g/mol, XLogP of 0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(2-hydroxyethyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 139596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).