disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride

C21H9F34NNa2O8S2 — CID 174936518

About disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride

disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride (PubChem CID 174936518) has the molecular formula C21H9F34NNa2O8S2 and a molecular weight of 1159.35 g/mol. Its IUPAC name is disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride.

Molecular Properties

• Compound Name: disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride
• PubChem CID: 174936518
• Molecular Formula: C21H9F34NNa2O8S2
• Molecular Weight: 1159.35 g/mol
• Exact Mass: 1158.90
• IUPAC Name: disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride
• SMILES: N[C@@H](CCC(=O)OS(=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)F)C(=O)OS(=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)F.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C21H7F34NO8S2.2Na.2H/c22-6(23,10(30,31)14(38,39)18(46,47)48)8(26,27)12(34,35)16(42,43)20(52,53)65(59,60)63-4(57)2-1-3(56)5(58)64-66(61,62)21(54,55)17(44,45)13(36,37)9(28,29)7(24,25)11(32,33)15(40,41)19(49,50)51;;;;/h3H,1-2,56H2;;;;/q;2*+1;2*-1/t3-;;;;/m0..../s1
• InChIKey: DZJCRYFLGKSXCU-QVTWQEFQSA-N
• XLogP: 3.01
• TPSA: 146.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1159.35
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride?

The IUPAC name of disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride (CID 174936518) is disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride.

What is the SMILES notation for disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride?

The canonical SMILES for disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride is N[C@@H](CCC(=O)OS(=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)F)C(=O)OS(=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)F.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride?

The InChIKey is DZJCRYFLGKSXCU-QVTWQEFQSA-N. The full InChI is InChI=1S/C21H7F34NO8S2.2Na.2H/c22-6(23,10(30,31)14(38,39)18(46,47)48)8(26,27)12(34,35)16(42,43)20(52,53)65(59,60)63-4(57)2-1-3(56)5(58)64-66(61,62)21(54,55)17(44,45)13(36,37)9(28,29)7(24,25)11(32,33)15(40,41)19(49,50)51;;;;/h3H,1-2,56H2;;;;/q;2*+1;2*-1/t3-;;;;/m0..../s1.

What are the key properties of disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride?

disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride has a molecular weight of 1159.35 g/mol, XLogP of 3.01, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl) (2S)-2-aminopentanedioate;hydride is sourced from PubChem (CID 174936518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).