3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate

C14H21F11N2O5S2 — CID 165364608

About 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate (PubChem CID 165364608) has the molecular formula C14H21F11N2O5S2 and a molecular weight of 570.44 g/mol. Its IUPAC name is 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate
• PubChem CID: 165364608
• Molecular Formula: C14H21F11N2O5S2
• Molecular Weight: 570.44 g/mol
• Exact Mass: 570.07
• IUPAC Name: 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate
• SMILES: CN(CCC[N+](C)(C)CCCS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3
• InChIKey: FLZXDOGZXYXNOM-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 94.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate (CID 165364608) is 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate is CN(CCC[N+](C)(C)CCCS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate?

The InChIKey is FLZXDOGZXYXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3.

What are the key properties of 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate?

3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 570.44 g/mol, XLogP of 2.71, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 165364608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).