(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium

C17H20F19N2O6S2+ — CID 139596827

About (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium (PubChem CID 139596827) has the molecular formula C17H20F19N2O6S2+ and a molecular weight of 773.45 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium.

Molecular Properties

• Compound Name: (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium
• PubChem CID: 139596827
• Molecular Formula: C17H20F19N2O6S2+
• Molecular Weight: 773.45 g/mol
• Exact Mass: 773.05
• IUPAC Name: (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium
• SMILES: C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
• InChI: InChI=1S/C17H19F19N2O6S2/c1-38(2,6-8(39)7-45(40,41)42)5-3-4-37-46(43,44)17(35,36)15(30,31)13(26,27)11(22,23)9(18,19)10(20,21)12(24,25)14(28,29)16(32,33)34/h8,37,39H,3-7H2,1-2H3/p+1
• InChIKey: QSYMQOTXNVSRCF-UHFFFAOYSA-O
• XLogP: 4.22
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.45
LogP ≤ 5	4.22
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-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium?

The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium (CID 139596827) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium.

What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium?

The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O.

What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium?

The InChIKey is QSYMQOTXNVSRCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19F19N2O6S2/c1-38(2,6-8(39)7-45(40,41)42)5-3-4-37-46(43,44)17(35,36)15(30,31)13(26,27)11(22,23)9(18,19)10(20,21)12(24,25)14(28,29)16(32,33)34/h8,37,39H,3-7H2,1-2H3/p+1.

What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium?

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium has a molecular weight of 773.45 g/mol, XLogP of 4.22, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139596827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).