3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid

C23H23F25N2O3 — CID 3022241

About 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid

3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid (PubChem CID 3022241) has the molecular formula C23H23F25N2O3 and a molecular weight of 850.40 g/mol. Its IUPAC name is 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid
• PubChem CID: 3022241
• Molecular Formula: C23H23F25N2O3
• Molecular Weight: 850.40 g/mol
• Exact Mass: 850.13
• IUPAC Name: 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid
• SMILES: CCN(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)C(F)(F)C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C23H23F25N2O3/c1-2-50(7-4-11(52)53)6-3-5-49-9-10(51)8-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h10,49,51H,2-9H2,1H3,(H,52,53)
• InChIKey: ZPJOKRFOGKCNBA-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.40
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid?

The IUPAC name of 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid (CID 3022241) is 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid.

What is the SMILES notation for 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid?

The canonical SMILES for 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid is CCN(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)C(F)(F)C(F)(F)F)CCC(=O)O.

What is the InChIKey of 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid?

The InChIKey is ZPJOKRFOGKCNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F25N2O3/c1-2-50(7-4-11(52)53)6-3-5-49-9-10(51)8-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h10,49,51H,2-9H2,1H3,(H,52,53).

What are the key properties of 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid?

3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid has a molecular weight of 850.40 g/mol, XLogP of 8.06, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid is sourced from PubChem (CID 3022241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).