2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium

C14H22F11N2O6S2+ — CID 139595259

About 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium

2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium (PubChem CID 139595259) has the molecular formula C14H22F11N2O6S2+ and a molecular weight of 587.45 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium.

Molecular Properties

• Compound Name: 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
• PubChem CID: 139595259
• Molecular Formula: C14H22F11N2O6S2+
• Molecular Weight: 587.45 g/mol
• Exact Mass: 587.07
• IUPAC Name: 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
• SMILES: C[N+](CCO)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
• InChI: InChI=1S/C14H21F11N2O6S2/c1-27(7-8-28,6-3-9-34(29,30)31)5-2-4-26-35(32,33)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h26,28H,2-9H2,1H3/p+1
• InChIKey: HLWUIPDYTTVITM-UHFFFAOYSA-O
• XLogP: 2.07
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?

The IUPAC name of 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium (CID 139595259) is 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium.

What is the SMILES notation for 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?

The canonical SMILES for 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium is C[N+](CCO)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.

What is the InChIKey of 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?

The InChIKey is HLWUIPDYTTVITM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F11N2O6S2/c1-27(7-8-28,6-3-9-34(29,30)31)5-2-4-26-35(32,33)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h26,28H,2-9H2,1H3/p+1.

What are the key properties of 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?

2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium has a molecular weight of 587.45 g/mol, XLogP of 2.07, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139595259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).