2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium

C21H24F21N2O3+ — CID 3022243

About 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium

2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium (PubChem CID 3022243) has the molecular formula C21H24F21N2O3+ and a molecular weight of 751.39 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium
• PubChem CID: 3022243
• Molecular Formula: C21H24F21N2O3+
• Molecular Weight: 751.39 g/mol
• Exact Mass: 751.14
• IUPAC Name: 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium
• SMILES: C[N+](C)(CCCNCC(O)CC(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)CCC(=O)O
• InChI: InChI=1S/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3/p+1
• InChIKey: RONIKGBQXOKGOO-UHFFFAOYSA-O
• XLogP: 6.55
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.39
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium?

The IUPAC name of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium (CID 3022243) is 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium.

What is the SMILES notation for 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium?

The canonical SMILES for 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCNCC(O)CC(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)CCC(=O)O.

What is the InChIKey of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium?

The InChIKey is RONIKGBQXOKGOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3/p+1.

What are the key properties of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium?

2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium has a molecular weight of 751.39 g/mol, XLogP of 6.55, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 3022243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).