2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate

C19H15F23N2O3 — CID 138394444

About 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate (PubChem CID 138394444) has the molecular formula C19H15F23N2O3 and a molecular weight of 756.29 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate.

Molecular Properties

• Compound Name: 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate
• PubChem CID: 138394444
• Molecular Formula: C19H15F23N2O3
• Molecular Weight: 756.29 g/mol
• Exact Mass: 756.07
• IUPAC Name: 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate
• SMILES: C[N+](C)(CCCNC(=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)CC(=O)[O-]
• InChI: InChI=1S/C19H15F23N2O3/c1-44(2,6-7(45)46)5-3-4-43-8(47)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)42/h3-6H2,1-2H3,(H-,43,45,46,47)
• InChIKey: WLNBQAVMIDCSHA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.29
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate?

The IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate (CID 138394444) is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate.

What is the SMILES notation for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate?

The canonical SMILES for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate is C[N+](C)(CCCNC(=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)CC(=O)[O-].

What is the InChIKey of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate?

The InChIKey is WLNBQAVMIDCSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F23N2O3/c1-44(2,6-7(45)46)5-3-4-43-8(47)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)42/h3-6H2,1-2H3,(H-,43,45,46,47).

What are the key properties of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate?

2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate has a molecular weight of 756.29 g/mol, XLogP of 5.23, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 138394444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).