1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate

C11H19F5N2O5S — CID 140799774

IUPAC1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate
SMILESCC(O)(C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C11H19F5N2O5S/c1-9(20,24(21,22)23)7-18(2,3)6-4-5-17-8(19)10(12,13)11(14,15)16/h20H,4-7H2,1-3H3,(H-,17,19,21,22,23)
InChIKeyUMWCJSLHUDHUKV-UHFFFAOYSA-N
MW386.34 g/mol
LogP0.02
Rot. Bonds8

About 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate

1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate (PubChem CID 140799774) has the molecular formula C11H19F5N2O5S and a molecular weight of 386.34 g/mol. Its IUPAC name is 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate.

Molecular Properties

Compound Name1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate
PubChem CID140799774
Molecular FormulaC11H19F5N2O5S
Molecular Weight386.34 g/mol
Exact Mass386.09
IUPAC Name1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate
SMILESCC(O)(C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C11H19F5N2O5S/c1-9(20,24(21,22)23)7-18(2,3)6-4-5-17-8(19)10(12,13)11(14,15)16/h20H,4-7H2,1-3H3,(H-,17,19,21,22,23)
InChIKeyUMWCJSLHUDHUKV-UHFFFAOYSA-N
XLogP0.02
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate 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 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate?
The IUPAC name of 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate (CID 140799774) is 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate.
What is the SMILES notation for 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate?
The canonical SMILES for 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate is CC(O)(C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate?
The InChIKey is UMWCJSLHUDHUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5N2O5S/c1-9(20,24(21,22)23)7-18(2,3)6-4-5-17-8(19)10(12,13)11(14,15)16/h20H,4-7H2,1-3H3,(H-,17,19,21,22,23).
What are the key properties of 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate?
1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate has a molecular weight of 386.34 g/mol, XLogP of 0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate is sourced from PubChem (CID 140799774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).