2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium

C12H24F5N2O6S2+ — CID 139595090

IUPAC2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium
SMILESC[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H23F5N2O6S2/c1-19(2,8-9-20)7-3-5-18(6-4-10-26(21,22)23)27(24,25)12(16,17)11(13,14)15/h20H,3-10H2,1-2H3/p+1
InChIKeyGMCPYOZYFBZIFS-UHFFFAOYSA-O
MW451.46 g/mol
LogP0.51
Rot. Bonds12

About 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium

2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium (PubChem CID 139595090) has the molecular formula C12H24F5N2O6S2+ and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium
PubChem CID139595090
Molecular FormulaC12H24F5N2O6S2+
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC Name2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium
SMILESC[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H23F5N2O6S2/c1-19(2,8-9-20)7-3-5-18(6-4-10-26(21,22)23)27(24,25)12(16,17)11(13,14)15/h20H,3-10H2,1-2H3/p+1
InChIKeyGMCPYOZYFBZIFS-UHFFFAOYSA-O
XLogP0.51
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium (CID 139595090) is 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium is C[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The InChIKey is GMCPYOZYFBZIFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23F5N2O6S2/c1-19(2,8-9-20)7-3-5-18(6-4-10-26(21,22)23)27(24,25)12(16,17)11(13,14)15/h20H,3-10H2,1-2H3/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium has a molecular weight of 451.46 g/mol, XLogP of 0.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]propyl]azanium is sourced from PubChem (CID 139595090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).