3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium

C19H22F17N2O3+ — CID 139594746

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium (PubChem CID 139594746) has the molecular formula C19H22F17N2O3+ and a molecular weight of 649.36 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium.

Molecular Properties

• Compound Name: 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium
• PubChem CID: 139594746
• Molecular Formula: C19H22F17N2O3+
• Molecular Weight: 649.36 g/mol
• Exact Mass: 649.14
• IUPAC Name: 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium
• SMILES: CC(C)OC(=O)C[N+](C)(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)F
• InChI: InChI=1S/C19H21F17N2O3/c1-9(2)41-10(39)8-38(3,4)7-5-6-37-11(40)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9H,5-8H2,1-4H3/p+1
• InChIKey: DLKJKOKTLCHZLW-UHFFFAOYSA-O
• XLogP: 5.53
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.36
LogP ≤ 5	5.53
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 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?

The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium (CID 139594746) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium.

What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?

The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium is CC(C)OC(=O)C[N+](C)(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)F.

What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?

The InChIKey is DLKJKOKTLCHZLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F17N2O3/c1-9(2)41-10(39)8-38(3,4)7-5-6-37-11(40)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9H,5-8H2,1-4H3/p+1.

What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium has a molecular weight of 649.36 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium is sourced from PubChem (CID 139594746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).