3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium

C27H51F2N2O6+ — CID 20783173

IUPAC3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(CC(=O)OCCCCCCCCF)C(=O)OCCCCCCCCF)CC(=O)O
InChIInChI=1S/C27H50F2N2O6/c1-31(2,23-25(32)33)19-15-18-30-24(27(35)37-21-14-10-6-4-8-12-17-29)22-26(34)36-20-13-9-5-3-7-11-16-28/h24,30H,3-23H2,1-2H3/p+1
InChIKeyPZVSEHUFFWTENR-UHFFFAOYSA-O
MW537.71 g/mol
LogP4.59
Rot. Bonds26

About 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium

3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium (PubChem CID 20783173) has the molecular formula C27H51F2N2O6+ and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium
PubChem CID20783173
Molecular FormulaC27H51F2N2O6+
Molecular Weight537.71 g/mol
Exact Mass537.37
IUPAC Name3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(CC(=O)OCCCCCCCCF)C(=O)OCCCCCCCCF)CC(=O)O
InChIInChI=1S/C27H50F2N2O6/c1-31(2,23-25(32)33)19-15-18-30-24(27(35)37-21-14-10-6-4-8-12-17-29)22-26(34)36-20-13-9-5-3-7-11-16-28/h24,30H,3-23H2,1-2H3/p+1
InChIKeyPZVSEHUFFWTENR-UHFFFAOYSA-O
XLogP4.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium (CID 20783173) is 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CCCNC(CC(=O)OCCCCCCCCF)C(=O)OCCCCCCCCF)CC(=O)O.
What is the InChIKey of 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium?
The InChIKey is PZVSEHUFFWTENR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H50F2N2O6/c1-31(2,23-25(32)33)19-15-18-30-24(27(35)37-21-14-10-6-4-8-12-17-29)22-26(34)36-20-13-9-5-3-7-11-16-28/h24,30H,3-23H2,1-2H3/p+1.
What are the key properties of 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium?
3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium has a molecular weight of 537.71 g/mol, XLogP of 4.59, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 20783173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).