3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate

C15H20F9N2O6S- — CID 138394450

About 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate

3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate (PubChem CID 138394450) has the molecular formula C15H20F9N2O6S- and a molecular weight of 527.38 g/mol. Its IUPAC name is 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate.

Molecular Properties

• Compound Name: 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate
• PubChem CID: 138394450
• Molecular Formula: C15H20F9N2O6S-
• Molecular Weight: 527.38 g/mol
• Exact Mass: 527.09
• IUPAC Name: 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate
• SMILES: C[N+](C)(CCCN(CCC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)[O-]
• InChI: InChI=1S/C15H21F9N2O6S/c1-26(2,9-5-11(29)30)8-3-6-25(7-4-10(27)28)33(31,32)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-9H2,1-2H3,(H-,27,28,29,30)/p-1
• InChIKey: MCEHNRJGXCTCKQ-UHFFFAOYSA-M
• XLogP: -0.21
• TPSA: 117.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate?

The IUPAC name of 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate (CID 138394450) is 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate.

What is the SMILES notation for 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate?

The canonical SMILES for 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate is C[N+](C)(CCCN(CCC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)[O-].

What is the InChIKey of 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate?

The InChIKey is MCEHNRJGXCTCKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21F9N2O6S/c1-26(2,9-5-11(29)30)8-3-6-25(7-4-10(27)28)33(31,32)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-9H2,1-2H3,(H-,27,28,29,30)/p-1.

What are the key properties of 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate?

3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate has a molecular weight of 527.38 g/mol, XLogP of -0.21, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-carboxylatoethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoate is sourced from PubChem (CID 138394450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).