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

C27H50F2N2O6 — CID 20783172

IUPAC2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate
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
InChIKeyPZVSEHUFFWTENR-UHFFFAOYSA-N
MW536.70 g/mol
LogP3.26
Rot. Bonds26

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

2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate (PubChem CID 20783172) has the molecular formula C27H50F2N2O6 and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate
PubChem CID20783172
Molecular FormulaC27H50F2N2O6
Molecular Weight536.70 g/mol
Exact Mass536.36
IUPAC Name2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate
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
InChIKeyPZVSEHUFFWTENR-UHFFFAOYSA-N
XLogP3.26
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate (CID 20783172) is 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCNC(CC(=O)OCCCCCCCCF)C(=O)OCCCCCCCCF)CC(=O)[O-].
What is the InChIKey of 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate?
The InChIKey is PZVSEHUFFWTENR-UHFFFAOYSA-N. 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.
What are the key properties of 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate?
2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate has a molecular weight of 536.70 g/mol, XLogP of 3.26, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,4-bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 20783172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).