[3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium

C24H29F18N2O5+ — CID 58759223

About [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium

[3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium (PubChem CID 58759223) has the molecular formula C24H29F18N2O5+ and a molecular weight of 767.47 g/mol. Its IUPAC name is [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
• PubChem CID: 58759223
• Molecular Formula: C24H29F18N2O5+
• Molecular Weight: 767.47 g/mol
• Exact Mass: 767.18
• IUPAC Name: [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
• SMILES: C[N+](C)(C)CCC(=O)NC(CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H28F18N2O5/c1-44(2,3)9-6-14(45)43-13(16(47)49-11-5-8-18(27,28)20(31,32)22(35,36)24(40,41)42)12-15(46)48-10-4-7-17(25,26)19(29,30)21(33,34)23(37,38)39/h13H,4-12H2,1-3H3/p+1
• InChIKey: DAUCICNZBOZQHX-UHFFFAOYSA-O
• XLogP: 6.54
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.47
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?

The IUPAC name of [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium (CID 58759223) is [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium.

What is the SMILES notation for [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?

The canonical SMILES for [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium is C[N+](C)(C)CCC(=O)NC(CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?

The InChIKey is DAUCICNZBOZQHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28F18N2O5/c1-44(2,3)9-6-14(45)43-13(16(47)49-11-5-8-18(27,28)20(31,32)22(35,36)24(40,41)42)12-15(46)48-10-4-7-17(25,26)19(29,30)21(33,34)23(37,38)39/h13H,4-12H2,1-3H3/p+1.

What are the key properties of [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium?

[3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium has a molecular weight of 767.47 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 58759223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).