2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium

C11H22F5N2O5S+ — CID 163324035

IUPAC2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium
SMILESC[N+](C)(CCC(CO)NS(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C11H22F5N2O5S/c1-18(2,5-9(21)7-20)4-3-8(6-19)17-24(22,23)11(15,16)10(12,13)14/h8-9,17,19-21H,3-7H2,1-2H3/q+1
InChIKeyLDZIFNIHIQHLRV-UHFFFAOYSA-N
MW389.36 g/mol
LogP-0.76
Rot. Bonds10

About 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium

2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium (PubChem CID 163324035) has the molecular formula C11H22F5N2O5S+ and a molecular weight of 389.36 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium
PubChem CID163324035
Molecular FormulaC11H22F5N2O5S+
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium
SMILESC[N+](C)(CCC(CO)NS(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C11H22F5N2O5S/c1-18(2,5-9(21)7-20)4-3-8(6-19)17-24(22,23)11(15,16)10(12,13)14/h8-9,17,19-21H,3-7H2,1-2H3/q+1
InChIKeyLDZIFNIHIQHLRV-UHFFFAOYSA-N
XLogP-0.76
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium 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 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium?
The IUPAC name of 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium (CID 163324035) is 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium.
What is the SMILES notation for 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium?
The canonical SMILES for 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium is C[N+](C)(CCC(CO)NS(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium?
The InChIKey is LDZIFNIHIQHLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F5N2O5S/c1-18(2,5-9(21)7-20)4-3-8(6-19)17-24(22,23)11(15,16)10(12,13)14/h8-9,17,19-21H,3-7H2,1-2H3/q+1.
What are the key properties of 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium?
2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium has a molecular weight of 389.36 g/mol, XLogP of -0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)butyl]-dimethylazanium is sourced from PubChem (CID 163324035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).