3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C21H21F23N2O7S2 — CID 165364585

About 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 165364585) has the molecular formula C21H21F23N2O7S2 and a molecular weight of 914.49 g/mol. Its IUPAC name is 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
• PubChem CID: 165364585
• Molecular Formula: C21H21F23N2O7S2
• Molecular Weight: 914.49 g/mol
• Exact Mass: 914.04
• IUPAC Name: 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
• SMILES: C[N+](C)(CCCN(CC(=O)O)S(=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)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C21H21F23N2O7S2/c1-46(2,7-4-8-54(49,50)51)6-3-5-45(9-10(47)48)55(52,53)21(43,44)19(38,39)17(34,35)15(30,31)13(26,27)11(22,23)12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)42/h3-9H2,1-2H3,(H-,47,48,49,50,51)
• InChIKey: DIFRZIYIDKQUCM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.49
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 165364585) is 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCN(CC(=O)O)S(=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)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

The InChIKey is DIFRZIYIDKQUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F23N2O7S2/c1-46(2,7-4-8-54(49,50)51)6-3-5-45(9-10(47)48)55(52,53)21(43,44)19(38,39)17(34,35)15(30,31)13(26,27)11(22,23)12(24,25)14(28,29)16(32,33)18(36,37)20(40,41)42/h3-9H2,1-2H3,(H-,47,48,49,50,51).

What are the key properties of 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 914.49 g/mol, XLogP of 5.98, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 165364585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).